PC-Compounds ::= {
{
id {
id cid 46943407
},
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
},
element {
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,
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
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
24,
27,
28,
29,
30,
31,
32,
33,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
53,
53,
54,
54,
55,
55,
56,
57,
57,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
63,
63,
64,
64,
66,
66,
67,
67,
70,
70,
72,
72,
73,
73,
74,
74,
76,
76,
79,
79
},
aid2 {
7,
12,
21,
23,
10,
15,
22,
25,
9,
17,
24,
26,
20,
33,
35,
47,
51,
48,
52,
45,
55,
56,
46,
53,
59,
62,
57,
49,
105,
50,
106,
58,
54,
107,
64,
60,
110,
61,
112,
63,
113,
118,
119,
65,
68,
69,
71,
75,
78,
126,
80,
51,
65,
66,
52,
67,
68,
56,
69,
70,
62,
71,
72,
65,
75,
115,
69,
78,
120,
68,
77,
71,
80,
122,
77,
124,
125,
48,
50,
81,
47,
49,
82,
57,
83,
58,
84,
51,
85,
52,
86,
87,
88,
54,
55,
89,
56,
90,
63,
91,
92,
93,
94,
95,
96,
60,
64,
97,
61,
98,
62,
99,
100,
101,
102,
103,
104,
73,
108,
74,
109,
76,
111,
79,
114,
75,
116,
77,
117,
78,
121,
80,
123
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
double,
double,
double,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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 45,
above 7,
top 50,
bottom 48,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 9,
top 49,
bottom 47,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 5,
top 46,
bottom 57,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 6,
top 45,
bottom 58,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 13,
top 51,
bottom 46,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 14,
top 52,
bottom 45,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 5,
top 36,
bottom 49,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 6,
top 37,
bottom 50,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 10,
top 54,
bottom 55,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 16,
top 56,
bottom 53,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 53,
bottom 63,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 8,
top 38,
bottom 54,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 11,
top 60,
bottom 64,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 18,
top 61,
bottom 59,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 19,
top 62,
bottom 60,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 11,
top 39,
bottom 61,
below 100,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 87475, 10, -4 },
{ 35398, 10, -4 },
{ 132677, 10, -4 },
{ 50298, 10, -4 },
{ 99514, 10, -4 },
{ 74787, 10, -4 },
{ 104237, 10, -4 },
{ 3133, 10, -3 },
{ 96611, 10, -4 },
{ 47436, 10, -4 },
{ 63031, 10, -4 },
{ 24608, 10, -4 },
{ 89344, 10, -4 },
{ 91543, 10, -4 },
{ 80443, 10, -4 },
{ 39465, 10, -4 },
{ 22709, 10, -4 },
{ 37267, 10, -4 },
{ 123542, 10, -4 },
{ 76999, 10, -4 },
{ 83408, 10, -4 },
{ 60819, 10, -4 },
{ 26262, 10, -4 },
{ 7834, 10, -3 },
{ 44533, 10, -4 },
{ 59529, 10, -4 },
{ 100559, 10, -4 },
{ 104292, 10, -4 },
{ 48481, 10, -4 },
{ 42208, 10, -4 },
{ 74292, 10, -4 },
{ 140768, 10, -4 },
{ 83122, 10, -4 },
{ 133723, 10, -4 },
{ 42208, 10, -4 },
{ 109219, 10, -4 },
{ 89292, 10, -4 },
{ 57142, 10, -4 },
{ 50868, 10, -4 },
{ 89292, 10, -4 },
{ 117879, 10, -4 },
{ 65802, 10, -4 },
{ 1352, 10, -2 },
{ 84732, 10, -4 },
{ 37208, 10, -4 },
{ 47208, 10, -4 },
{ 89732, 10, -4 },
{ 34118, 10, -4 },
{ 91424, 10, -4 },
{ 42208, 10, -4 },
{ 100559, 10, -4 },
{ 97656, 10, -4 },
{ 90225, 10, -4 },
{ 106316, 10, -4 },
{ 94292, 10, -4 },
{ 53086, 10, -4 },
{ 85665, 10, -4 },
{ 37655, 10, -4 },
{ 32655, 10, -4 },
{ 39346, 10, -4 },
{ 48481, 10, -4 },
{ 115452, 10, -4 },
{ 33587, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 117879, 10, -4 },
{ 109219, 10, -4 },
{ 94292, 10, -4 },
{ 79292, 10, -4 },
{ 57142, 10, -4 },
{ 65802, 10, -4 },
{ 33548, 10, -4 },
{ 12654, 10, -3 },
{ 42208, 10, -4 },
{ 74292, 10, -4 },
{ 12654, 10, -3 },
{ 79292, 10, -4 },
{ 74462, 10, -4 },
{ 74462, 10, -4 },
{ 81356, 10, -4 },
{ 31085, 10, -4 },
{ 53332, 10, -4 },
{ 93634, 10, -4 },
{ 33148, 10, -4 },
{ 85435, 10, -4 },
{ 36684, 10, -4 },
{ 100235, 10, -4 },
{ 102856, 10, -4 },
{ 8862, 10, -3 },
{ 111135, 10, -4 },
{ 881, 10, -2 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 81358, 10, -4 },
{ 80525, 10, -4 },
{ 41556, 10, -4 },
{ 30433, 10, -4 },
{ 44164, 10, -4 },
{ 48157, 10, -4 },
{ 111985, 10, -4 },
{ 119912, 10, -4 },
{ 2928, 10, -3 },
{ 28447, 10, -4 },
{ 2, 10, 0 },
{ 83448, 10, -4 },
{ 76295, 10, -4 },
{ 28179, 10, -4 },
{ 117879, 10, -4 },
{ 20188, 10, -4 },
{ 76192, 10, -4 },
{ 3137, 10, -3 },
{ 76351, 10, -4 },
{ 65802, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 131909, 10, -4 },
{ 77242, 10, -4 },
{ 21246, 10, -4 },
{ 92392, 10, -4 },
{ 68092, 10, -4 },
{ 65802, 10, -4 },
{ 79832, 10, -4 },
{ 140569, 10, -4 },
{ 1352, 10, -2 },
{ 146432, 10, -4 }
},
y {
{ -1289, 10, -3 },
{ 15086, 10, -4 },
{ -14981, 10, -4 },
{ 31842, 10, -4 },
{ 11755, 10, -4 },
{ -13354, 10, -4 },
{ -20981, 10, -4 },
{ 4388, 10, -3 },
{ -5846, 10, -4 },
{ 19153, 10, -4 },
{ -43421, 10, -4 },
{ -48, 10, -2 },
{ 14845, 10, -4 },
{ -37148, 10, -4 },
{ 5951, 10, -4 },
{ 33711, 10, -4 },
{ -24116, 10, -4 },
{ -51048, 10, -4 },
{ -67215, 10, -4 },
{ 35909, 10, -4 },
{ -7013, 10, -4 },
{ 24221, 10, -4 },
{ -18768, 10, -4 },
{ -19048, 10, -4 },
{ 11019, 10, -4 },
{ -10914, 10, -4 },
{ 27633, 10, -4 },
{ -43299, 10, -4 },
{ 62246, 10, -4 },
{ -73366, 10, -4 },
{ 57633, 10, -4 },
{ 79566, 10, -4 },
{ 3772, 10, -3 },
{ -73366, 10, -4 },
{ 21896, 10, -4 },
{ 27633, 10, -4 },
{ -28299, 10, -4 },
{ 53586, 10, -4 },
{ -58366, 10, -4 },
{ 42633, 10, -4 },
{ 70906, 10, -4 },
{ -43299, 10, -4 },
{ -73366, 10, -4 },
{ -43299, 10, -4 },
{ -19935, 10, -4 },
{ 2245, 10, -4 },
{ 2245, 10, -4 },
{ -11275, 10, -4 },
{ 11755, 10, -4 },
{ -27367, 10, -4 },
{ 17633, 10, -4 },
{ -23299, 10, -4 },
{ 29099, 10, -4 },
{ 3579, 10, -3 },
{ 34099, 10, -4 },
{ 44925, 10, -4 },
{ -5846, 10, -4 },
{ -214, 10, -3 },
{ -41342, 10, -4 },
{ -50002, 10, -4 },
{ -57434, 10, -4 },
{ -53366, 10, -4 },
{ 30031, 10, -4 },
{ -32207, 10, -4 },
{ 32633, 10, -4 },
{ 32633, 10, -4 },
{ -23299, 10, -4 },
{ -38299, 10, -4 },
{ 62246, 10, -4 },
{ 53586, 10, -4 },
{ -68366, 10, -4 },
{ -53366, 10, -4 },
{ 42633, 10, -4 },
{ -28299, 10, -4 },
{ 47633, 10, -4 },
{ 62246, 10, -4 },
{ -38299, 10, -4 },
{ 70906, 10, -4 },
{ -58366, 10, -4 },
{ -68366, 10, -4 },
{ -14736, 10, -4 },
{ 3215, 10, -4 },
{ 3215, 10, -4 },
{ -6457, 10, -4 },
{ 17879, 10, -4 },
{ -28971, 10, -4 },
{ 20448, 10, -4 },
{ -29491, 10, -4 },
{ 25722, 10, -4 },
{ 29801, 10, -4 },
{ 38, 10, -1 },
{ 44601, 10, -4 },
{ -8563, 10, -4 },
{ -11805, 10, -4 },
{ 232, 10, -3 },
{ -5607, 10, -4 },
{ -36524, 10, -4 },
{ -5579, 10, -3 },
{ -61335, 10, -4 },
{ -59558, 10, -4 },
{ 24891, 10, -4 },
{ 25724, 10, -4 },
{ -27747, 10, -4 },
{ -35674, 10, -4 },
{ 10697, 10, -4 },
{ -39064, 10, -4 },
{ 38318, 10, -4 },
{ 29533, 10, -4 },
{ -17099, 10, -4 },
{ -56712, 10, -4 },
{ 48216, 10, -4 },
{ -69131, 10, -4 },
{ -847, 10, -4 },
{ -47166, 10, -4 },
{ 45733, 10, -4 },
{ 45733, 10, -4 },
{ -25199, 10, -4 },
{ 2487, 10, -3 },
{ -15404, 10, -4 },
{ 76276, 10, -4 },
{ 62246, 10, -4 },
{ -79566, 10, -4 },
{ -55266, 10, -4 },
{ -40199, 10, -4 },
{ -49499, 10, -4 },
{ 35198, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
59,
60,
61,
62,
66,
67,
70,
72,
73,
74,
76,
79
},
aid2 {
65,
66,
67,
68,
69,
70,
71,
72,
65,
75,
69,
78,
68,
77,
71,
80,
7,
9,
57,
58,
13,
14,
36,
37,
10,
16,
63,
38,
64,
18,
19,
39,
73,
74,
76,
79,
75,
77,
78,
80
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 283, 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 31
},
{
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 13
},
{
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 22
},
{
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
81000000000000000000001E00100820000814E18006010003C00710A840237674808000010002
000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000
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)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidi
n-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4
-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-
1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium"
},
{
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)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimi
dinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-
dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-
hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-
hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy
-hydroxy-oxophosphonium"
},
{
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)-3-[[(2R,
3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,
3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3
S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-y
l]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl
]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-
1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium"
},
{
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)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-
dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-
hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-
hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy
-hydroxy-oxophosphanium"
},
{
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)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylide
ne-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-
3-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)ox
olan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxida
nyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2
,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-o
xidanylidene-phosphanium"
},
{
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)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimid
in-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2
,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-ph
osphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-h
ydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimi
din-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H45N9O31P4/c37-17-1-5-42(33(54)38-17)30-24(52)
27(15(72-30)11-68-79(62,63)74-26-14(9-66-77(58)59)71-31(23(26)51)44-7-3-19(47)
40-35(44)56)76-80(64,65)69-12-16-28(25(53)32(73-16)45-8-4-20(48)41-36(45)57)75
-78(60,61)67-10-13-21(49)22(50)29(70-13)43-6-2-18(46)39-34(43)55/h1-8,13-16,21
-32,49-53H,9-12H2,(H8-,37,38,39,40,41,46,47,48,54,55,56,57,58,59,60,61,62,63,6
4,65)/p+1/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 "ADJTWUVQXQXATQ-ROOKQUTLSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -119, 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 "1224.1250187"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H46N9O31P4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1224.7"
},
{
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(=
O)NC4=O)CO[P+](=O)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=O)NC6=O)O)OP(=O)(O)OCC7C(C(C
(O7)N8C=CC(=O)NC8=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(=O)NC4=O)CO[P+](=O)O)OP(=O)(O)OC[C@@H]5[C@H
]([C@H]([C@@H](O5)N6C=CC(=O)NC6=O)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8
C=CC(=O)NC8=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 { 559, 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 "1224.1250187"
}
},
count {
heavy-atom 80,
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
}
}
}