PC-Compounds ::= {
{
id {
id cid 70680594
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146
},
element {
p,
p,
p,
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
30,
31,
32,
33,
34,
36,
38,
41,
43,
44,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
66,
66,
66,
67,
67,
68,
68,
69,
69,
69,
70,
70,
71,
71,
72,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
82,
82,
84,
84,
86,
86,
87,
87,
88,
88,
91,
91
},
aid2 {
10,
15,
24,
27,
12,
20,
25,
28,
14,
18,
26,
29,
19,
32,
33,
35,
23,
37,
38,
39,
37,
40,
41,
42,
40,
43,
44,
45,
60,
64,
61,
65,
58,
68,
72,
59,
70,
73,
66,
74,
62,
118,
63,
119,
75,
69,
76,
67,
120,
71,
121,
77,
126,
129,
130,
80,
81,
133,
134,
83,
85,
139,
144,
145,
146,
64,
78,
80,
65,
79,
81,
72,
82,
83,
73,
84,
85,
80,
89,
81,
90,
83,
92,
85,
93,
89,
135,
136,
90,
137,
138,
92,
140,
141,
93,
142,
143,
60,
62,
94,
61,
63,
95,
75,
96,
74,
97,
64,
98,
65,
99,
100,
101,
67,
68,
102,
72,
103,
77,
104,
70,
71,
105,
76,
106,
73,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
86,
122,
87,
123,
88,
124,
91,
125,
89,
127,
90,
128,
92,
131,
93,
132
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 58,
above 10,
top 62,
bottom 60,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 12,
top 63,
bottom 61,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 8,
top 58,
bottom 75,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 9,
top 59,
bottom 74,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 16,
top 64,
bottom 58,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 17,
top 65,
bottom 59,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 8,
top 46,
bottom 62,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 9,
top 47,
bottom 63,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 14,
top 67,
bottom 68,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 21,
top 72,
bottom 66,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 11,
top 66,
bottom 77,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 19,
top 71,
bottom 70,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 13,
top 69,
bottom 76,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 22,
top 73,
bottom 69,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 11,
top 48,
bottom 67,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 13,
top 49,
bottom 71,
below 109,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146
},
conformers {
{
x {
{ 110336, 10, -4 },
{ 139317, 10, -4 },
{ 9358, 10, -3 },
{ 156767, 10, -4 },
{ 60069, 10, -4 },
{ 44246, 10, -4 },
{ 30233, 10, -4 },
{ 81542, 10, -4 },
{ 107593, 10, -4 },
{ 106269, 10, -4 },
{ 7868, 10, -3 },
{ 129806, 10, -4 },
{ 160131, 10, -4 },
{ 97648, 10, -4 },
{ 114404, 10, -4 },
{ 91711, 10, -4 },
{ 13208, 10, -3 },
{ 89513, 10, -4 },
{ 151767, 10, -4 },
{ 136226, 10, -4 },
{ 104371, 10, -4 },
{ 173403, 10, -4 },
{ 65947, 10, -4 },
{ 119472, 10, -4 },
{ 148827, 10, -4 },
{ 102716, 10, -4 },
{ 101201, 10, -4 },
{ 142407, 10, -4 },
{ 84445, 10, -4 },
{ 80497, 10, -4 },
{ 129147, 10, -4 },
{ 148106, 10, -4 },
{ 165427, 10, -4 },
{ 10409, 10, -3 },
{ 161767, 10, -4 },
{ 170881, 10, -4 },
{ 54191, 10, -4 },
{ 51979, 10, -4 },
{ 68159, 10, -4 },
{ 34301, 10, -4 },
{ 43201, 10, -4 },
{ 45291, 10, -4 },
{ 26166, 10, -4 },
{ 21098, 10, -4 },
{ 39369, 10, -4 },
{ 71837, 10, -4 },
{ 112205, 10, -4 },
{ 8677, 10, -3 },
{ 177926, 10, -4 },
{ 63176, 10, -4 },
{ 117558, 10, -4 },
{ 9543, 10, -3 },
{ 188107, 10, -4 },
{ 45856, 10, -4 },
{ 105968, 10, -4 },
{ 8677, 10, -3 },
{ 205333, 10, -4 },
{ 96324, 10, -4 },
{ 122375, 10, -4 },
{ 91324, 10, -4 },
{ 112593, 10, -4 },
{ 89632, 10, -4 },
{ 12342, 10, -3 },
{ 80497, 10, -4 },
{ 114284, 10, -4 },
{ 9177, 10, -3 },
{ 9486, 10, -3 },
{ 8177, 10, -3 },
{ 156767, 10, -4 },
{ 152699, 10, -4 },
{ 166712, 10, -4 },
{ 8677, 10, -3 },
{ 168791, 10, -4 },
{ 108526, 10, -4 },
{ 95391, 10, -4 },
{ 142918, 10, -4 },
{ 75892, 10, -4 },
{ 63176, 10, -4 },
{ 102695, 10, -4 },
{ 71837, 10, -4 },
{ 119637, 10, -4 },
{ 7811, 10, -3 },
{ 9543, 10, -3 },
{ 186016, 10, -4 },
{ 178972, 10, -4 },
{ 54516, 10, -4 },
{ 100616, 10, -4 },
{ 7811, 10, -3 },
{ 54516, 10, -4 },
{ 108047, 10, -4 },
{ 195152, 10, -4 },
{ 8677, 10, -3 },
{ 196197, 10, -4 },
{ 997, 10, -2 },
{ 128163, 10, -4 },
{ 87422, 10, -4 },
{ 106402, 10, -4 },
{ 95621, 10, -4 },
{ 12862, 10, -3 },
{ 75297, 10, -4 },
{ 119103, 10, -4 },
{ 88955, 10, -4 },
{ 9583, 10, -3 },
{ 75646, 10, -4 },
{ 150575, 10, -4 },
{ 151094, 10, -4 },
{ 1727, 10, -2 },
{ 81246, 10, -4 },
{ 169115, 10, -4 },
{ 104219, 10, -4 },
{ 103386, 10, -4 },
{ 100531, 10, -4 },
{ 99698, 10, -4 },
{ 13766, 10, -3 },
{ 14524, 10, -3 },
{ 74183, 10, -4 },
{ 81465, 10, -4 },
{ 97608, 10, -4 },
{ 13208, 10, -3 },
{ 108978, 10, -4 },
{ 179468, 10, -4 },
{ 63176, 10, -4 },
{ 98087, 10, -4 },
{ 7274, 10, -3 },
{ 185368, 10, -4 },
{ 124488, 10, -4 },
{ 49147, 10, -4 },
{ 94719, 10, -4 },
{ 150116, 10, -4 },
{ 107732, 10, -4 },
{ 7274, 10, -3 },
{ 200168, 10, -4 },
{ 148106, 10, -4 },
{ 170796, 10, -4 },
{ 40486, 10, -4 },
{ 45856, 10, -4 },
{ 100071, 10, -4 },
{ 110575, 10, -4 },
{ 52627, 10, -4 },
{ 81401, 10, -4 },
{ 92139, 10, -4 },
{ 205981, 10, -4 },
{ 210349, 10, -4 },
{ 37537, 10, -4 },
{ 2, 10, 0 },
{ 2045, 10, -3 }
},
y {
{ -17594, 10, -4 },
{ -42434, 10, -4 },
{ 27608, 10, -4 },
{ -3084, 10, -3 },
{ 29698, 10, -4 },
{ 22653, 10, -4 },
{ 32834, 10, -4 },
{ -833, 10, -4 },
{ -52616, 10, -4 },
{ -8459, 10, -4 },
{ 54344, 10, -4 },
{ -39343, 10, -4 },
{ -63988, 10, -4 },
{ 36743, 10, -4 },
{ -2673, 10, -3 },
{ -24627, 10, -4 },
{ -6098, 10, -3 },
{ 18472, 10, -4 },
{ -39501, 10, -4 },
{ -51944, 10, -4 },
{ 57434, 10, -4 },
{ -41775, 10, -4 },
{ 37788, 10, -4 },
{ -13527, 10, -4 },
{ -45524, 10, -4 },
{ 2354, 10, -3 },
{ -21662, 10, -4 },
{ -32923, 10, -4 },
{ 31675, 10, -4 },
{ -30778, 10, -4 },
{ -7343, 10, -3 },
{ -2584, 10, -3 },
{ -3584, 10, -3 },
{ 70222, 10, -4 },
{ -2218, 10, -3 },
{ -78878, 10, -4 },
{ 21608, 10, -4 },
{ 35576, 10, -4 },
{ 2382, 10, -3 },
{ 23699, 10, -4 },
{ 12708, 10, -4 },
{ 32599, 10, -4 },
{ 4197, 10, -3 },
{ 28767, 10, -4 },
{ 36902, 10, -4 },
{ -15778, 10, -4 },
{ -69829, 10, -4 },
{ 70222, 10, -4 },
{ -63055, 10, -4 },
{ -30778, 10, -4 },
{ -86302, 10, -4 },
{ 85222, 10, -4 },
{ -77068, 10, -4 },
{ -30778, 10, -4 },
{ -99173, 10, -4 },
{ 100222, 10, -4 },
{ -75257, 10, -4 },
{ -7414, 10, -4 },
{ -46035, 10, -4 },
{ 1247, 10, -4 },
{ -43956, 10, -4 },
{ -14845, 10, -4 },
{ -5598, 10, -3 },
{ -10778, 10, -4 },
{ -60047, 10, -4 },
{ 44833, 10, -4 },
{ 54344, 10, -4 },
{ 44833, 10, -4 },
{ -48161, 10, -4 },
{ -57296, 10, -4 },
{ -49206, 10, -4 },
{ 60222, 10, -4 },
{ -58988, 10, -4 },
{ -3482, 10, -3 },
{ 10382, 10, -4 },
{ -59376, 10, -4 },
{ 36743, 10, -4 },
{ -10778, 10, -4 },
{ -72919, 10, -4 },
{ -25778, 10, -4 },
{ -7652, 10, -3 },
{ 75222, 10, -4 },
{ 75222, 10, -4 },
{ -57177, 10, -4 },
{ -73, 10, -1 },
{ -15778, 10, -4 },
{ -827, 10, -2 },
{ 85222, 10, -4 },
{ -25778, 10, -4 },
{ -89392, 10, -4 },
{ -61245, 10, -4 },
{ 90222, 10, -4 },
{ -7119, 10, -3 },
{ -2214, 10, -4 },
{ -48257, 10, -4 },
{ 6065, 10, -4 },
{ -43631, 10, -4 },
{ -1645, 10, -3 },
{ -52603, 10, -4 },
{ -7401, 10, -4 },
{ -63949, 10, -4 },
{ 39309, 10, -4 },
{ 60468, 10, -4 },
{ 45803, 10, -4 },
{ -48485, 10, -4 },
{ -63285, 10, -4 },
{ -50811, 10, -4 },
{ 63036, 10, -4 },
{ -65179, 10, -4 },
{ -3036, 10, -3 },
{ -38287, 10, -4 },
{ 6915, 10, -4 },
{ 14842, 10, -4 },
{ -62661, 10, -4 },
{ -65124, 10, -4 },
{ 30783, 10, -4 },
{ 34025, 10, -4 },
{ -26543, 10, -4 },
{ -6718, 10, -3 },
{ 53285, 10, -4 },
{ -43064, 10, -4 },
{ -4578, 10, -4 },
{ -6877, 10, -3 },
{ 72122, 10, -4 },
{ -51011, 10, -4 },
{ -17171, 10, -4 },
{ -12678, 10, -4 },
{ -84616, 10, -4 },
{ -51588, 10, -4 },
{ 27185, 10, -4 },
{ 88322, 10, -4 },
{ -576, 10, -2 },
{ -1964, 10, -3 },
{ -3274, 10, -3 },
{ -27678, 10, -4 },
{ -36978, 10, -4 },
{ -101089, 10, -4 },
{ -103322, 10, -4 },
{ 41742, 10, -4 },
{ 103322, 10, -4 },
{ 103322, 10, -4 },
{ -81423, 10, -4 },
{ -71613, 10, -4 },
{ 10186, 10, -4 },
{ 42618, 10, -4 },
{ 22601, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
78,
79,
82,
84,
86,
87,
88,
91
},
aid2 {
78,
80,
79,
81,
82,
83,
84,
85,
80,
89,
81,
90,
83,
92,
85,
93,
10,
12,
75,
74,
16,
17,
46,
47,
14,
21,
77,
19,
76,
22,
48,
49,
86,
87,
88,
91,
89,
90,
92,
93
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 355, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 38
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 28
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE038000000000000000000000000001224489002040
81000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3
S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-p
yrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-3-
phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tet
rahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-y
l]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydrox
y-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S
,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-p
yrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-3-phos
phonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy
-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hy
droxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphory
l]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]
methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]
phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S
,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyri
midin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phos
phonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy
-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hy
droxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl
)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,
5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-
2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-
oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy
-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl
]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,
3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-ket
o-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydrox
y-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran
-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hy
droxy-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H53N12O38P7/c37-17-1-5-45(33(53)41-17)29-21(49
)25(81-87(57,58)59)13(77-29)9-73-89(63,64)82-26-14(78-30(22(26)50)46-6-2-18(38
)42-34(46)54)10-74-90(65,66)83-27-15(79-31(23(27)51)47-7-3-19(39)43-35(47)55)1
1-75-91(67,68)84-28-16(12-76-92(69,70)86-93(71,72)85-88(60,61)62)80-32(24(28)5
2)48-8-4-20(40)44-36(48)56/h1-8,13-16,21-32,49-52H,9-12H2,(H,63,64)(H,65,66)(H
,67,68)(H,69,70)(H,71,72)(H2,37,41,53)(H2,38,42,54)(H2,39,43,55)(H2,40,44,56)(
H2,57,58,59)(H2,60,61,62)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-
,30-,31-,32-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UHDHGEKSNKHQLP-ROOKQUTLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -174, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1478.0747043"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H53N12O38P7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1478.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=
NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC
8=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[
C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@
@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=NC8=O)N)
COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 747, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1478.0747043"
}
},
count {
heavy-atom 93,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}