PC-Compounds ::= {
{
id {
id cid 44413849
},
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
},
element {
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,
n,
n,
n,
n,
n,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
24,
28,
29,
31,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
61,
62,
62,
62,
63,
63,
64,
64,
64,
65,
66,
66,
67,
67,
68,
68,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
90,
91,
92,
93
},
aid2 {
10,
13,
22,
25,
11,
18,
23,
26,
12,
16,
24,
27,
17,
28,
29,
30,
21,
31,
32,
33,
59,
60,
58,
61,
65,
68,
67,
69,
54,
55,
62,
70,
56,
118,
57,
119,
71,
64,
72,
63,
122,
66,
123,
73,
126,
127,
128,
132,
133,
143,
144,
60,
74,
76,
61,
75,
77,
65,
78,
80,
69,
79,
83,
76,
81,
77,
82,
80,
84,
74,
90,
75,
91,
83,
85,
78,
92,
79,
93,
86,
90,
87,
91,
88,
92,
89,
93,
86,
135,
136,
87,
137,
138,
88,
139,
140,
89,
141,
142,
56,
60,
94,
57,
61,
95,
59,
96,
58,
97,
70,
98,
71,
99,
100,
101,
63,
65,
102,
68,
103,
66,
69,
104,
105,
67,
106,
72,
107,
73,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
81,
82,
120,
121,
84,
85,
124,
86,
87,
125,
88,
89,
129,
130,
131,
134
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 54,
above 10,
top 56,
bottom 60,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 11,
top 61,
bottom 57,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 54,
bottom 59,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 15,
top 55,
bottom 58,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 7,
top 57,
bottom 70,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 6,
top 56,
bottom 71,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 6,
top 34,
bottom 54,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 35,
bottom 55,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 12,
top 65,
bottom 63,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 19,
top 62,
bottom 68,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 17,
top 69,
bottom 66,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 8,
top 36,
bottom 62,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 64,
bottom 67,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 66,
bottom 72,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 8,
top 63,
bottom 73,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 9,
top 37,
bottom 64,
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
},
conformers {
{
x {
{ 90748, 10, -4 },
{ 77646, 10, -4 },
{ 146459, 10, -4 },
{ 109066, 10, -4 },
{ 195663, 10, -4 },
{ 121112, 10, -4 },
{ 60834, 10, -4 },
{ 179776, 10, -4 },
{ 105645, 10, -4 },
{ 95733, 10, -4 },
{ 68503, 10, -4 },
{ 154559, 10, -4 },
{ 85763, 10, -4 },
{ 108551, 10, -4 },
{ 84646, 10, -4 },
{ 138358, 10, -4 },
{ 114051, 10, -4 },
{ 86788, 10, -4 },
{ 159045, 10, -4 },
{ 92411, 10, -4 },
{ 190678, 10, -4 },
{ 82079, 10, -4 },
{ 73594, 10, -4 },
{ 152323, 10, -4 },
{ 99416, 10, -4 },
{ 81698, 10, -4 },
{ 140595, 10, -4 },
{ 104081, 10, -4 },
{ 117735, 10, -4 },
{ 100397, 10, -4 },
{ 200648, 10, -4 },
{ 204332, 10, -4 },
{ 186994, 10, -4 },
{ 10849, 10, -3 },
{ 49644, 10, -4 },
{ 173419, 10, -4 },
{ 122866, 10, -4 },
{ 10849, 10, -3 },
{ 33637, 10, -4 },
{ 170073, 10, -4 },
{ 90367, 10, -4 },
{ 5348, 10, -3 },
{ 136776, 10, -4 },
{ 191551, 10, -4 },
{ 130294, 10, -4 },
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{ 39467, 10, -4 },
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{ 90367, 10, -4 },
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{ 105733, 10, -4 },
{ 67441, 10, -4 },
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{ 74861, 10, -4 },
{ 70778, 10, -4 },
{ 12113, 10, -3 },
{ 111596, 10, -4 },
{ 58772, 10, -4 },
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{ 16575, 10, -3 },
{ 109036, 10, -4 },
{ 172356, 10, -4 },
{ 99089, 10, -4 },
{ 96993, 10, -4 },
{ 175693, 10, -4 },
{ 113088, 10, -4 },
{ 75763, 10, -4 },
{ 12923, 10, -3 },
{ 87851, 10, -4 },
{ 180678, 10, -4 },
{ 99028, 10, -4 },
{ 47602, 10, -4 },
{ 114326, 10, -4 },
{ 4103, 10, -3 },
{ 182041, 10, -4 },
{ 130259, 10, -4 },
{ 166037, 10, -4 },
{ 99028, 10, -4 },
{ 37657, 10, -4 },
{ 126886, 10, -4 },
{ 179962, 10, -4 },
{ 138902, 10, -4 },
{ 90367, 10, -4 },
{ 3359, 10, -3 },
{ 187393, 10, -4 },
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{ 49413, 10, -4 },
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{ 102927, 10, -4 },
{ 62247, 10, -4 },
{ 116016, 10, -4 },
{ 78754, 10, -4 },
{ 67392, 10, -4 },
{ 126649, 10, -4 },
{ 115973, 10, -4 },
{ 53947, 10, -4 },
{ 163374, 10, -4 },
{ 159764, 10, -4 },
{ 105669, 10, -4 },
{ 178148, 10, -4 },
{ 101321, 10, -4 },
{ 96658, 10, -4 },
{ 181885, 10, -4 },
{ 114682, 10, -4 },
{ 69933, 10, -4 },
{ 76829, 10, -4 },
{ 132706, 10, -4 },
{ 124778, 10, -4 },
{ 86361, 10, -4 },
{ 81665, 10, -4 },
{ 174848, 10, -4 },
{ 181744, 10, -4 },
{ 112707, 10, -4 },
{ 86572, 10, -4 },
{ 120526, 10, -4 },
{ 40382, 10, -4 },
{ 160951, 10, -4 },
{ 94337, 10, -4 },
{ 159973, 10, -4 },
{ 123767, 10, -4 },
{ 76715, 10, -4 },
{ 77247, 10, -4 },
{ 149791, 10, -4 },
{ 76338, 10, -4 },
{ 53057, 10, -4 },
{ 204879, 10, -4 },
{ 107191, 10, -4 },
{ 117746, 10, -4 },
{ 138993, 10, -4 },
{ 84998, 10, -4 },
{ 95737, 10, -4 },
{ 21122, 10, -4 },
{ 2, 10, 0 },
{ 189921, 10, -4 },
{ 179417, 10, -4 },
{ 161602, 10, -4 },
{ 156201, 10, -4 },
{ 206848, 10, -4 },
{ 209696, 10, -4 }
},
y {
{ -24975, 10, -4 },
{ 22208, 10, -4 },
{ -21043, 10, -4 },
{ 68381, 10, -4 },
{ -47465, 10, -4 },
{ -38688, 10, -4 },
{ -6557, 10, -4 },
{ -20982, 10, -4 },
{ 35239, 10, -4 },
{ -33644, 10, -4 },
{ 18156, 10, -4 },
{ -15179, 10, -4 },
{ -16306, 10, -4 },
{ -16065, 10, -4 },
{ 3571, 10, -4 },
{ -26907, 10, -4 },
{ 59712, 10, -4 },
{ 2626, 10, -3 },
{ -36467, 10, -4 },
{ 57475, 10, -4 },
{ -38796, 10, -4 },
{ -2996, 10, -3 },
{ 3135, 10, -3 },
{ -29143, 10, -4 },
{ -1999, 10, -3 },
{ 13065, 10, -4 },
{ -12943, 10, -4 },
{ 7705, 10, -3 },
{ 73366, 10, -4 },
{ 63396, 10, -4 },
{ -56134, 10, -4 },
{ -4248, 10, -3 },
{ -5245, 10, -3 },
{ -51266, 10, -4 },
{ 7311, 10, -4 },
{ -4334, 10, -4 },
{ 39822, 10, -4 },
{ -67361, 10, -4 },
{ 8993, 10, -4 },
{ 11409, 10, -4 },
{ -49314, 10, -4 },
{ 2513, 10, -3 },
{ 31726, 10, -4 },
{ -2476, 10, -4 },
{ 56467, 10, -4 },
{ -64314, 10, -4 },
{ 35311, 10, -4 },
{ 13997, 10, -4 },
{ 56407, 10, -4 },
{ -79314, 10, -4 },
{ 28266, 10, -4 },
{ 26868, 10, -4 },
{ 41377, 10, -4 },
{ -33661, 10, -4 },
{ 8213, 10, -4 },
{ -25581, 10, -4 },
{ 1509, 10, -4 },
{ -762, 10, -3 },
{ -28688, 10, -4 },
{ -41761, 10, -4 },
{ 3228, 10, -4 },
{ -19262, 10, -4 },
{ -29047, 10, -4 },
{ 5106, 10, -3 },
{ -14277, 10, -4 },
{ 50032, 10, -4 },
{ 40254, 10, -4 },
{ -3011, 10, -3 },
{ 41918, 10, -4 },
{ -16288, 10, -4 },
{ -22824, 10, -4 },
{ 36203, 10, -4 },
{ -38779, 10, -4 },
{ -54314, 10, -4 },
{ 1704, 10, -3 },
{ -59314, 10, -4 },
{ 2348, 10, -4 },
{ 614, 10, -4 },
{ 46467, 10, -4 },
{ 2324, 10, -4 },
{ -64314, 10, -4 },
{ 18085, 10, -4 },
{ 3073, 10, -3 },
{ 10396, 10, -4 },
{ 41437, 10, -4 },
{ -69314, 10, -4 },
{ 27221, 10, -4 },
{ 17087, 10, -4 },
{ 46407, 10, -4 },
{ -54314, 10, -4 },
{ 34266, 10, -4 },
{ 4215, 10, -4 },
{ 61437, 10, -4 },
{ -28132, 10, -4 },
{ 11599, 10, -4 },
{ -21204, 10, -4 },
{ -3316, 10, -4 },
{ -12814, 10, -4 },
{ -31512, 10, -4 },
{ -46153, 10, -4 },
{ -665, 10, -4 },
{ -1307, 10, -3 },
{ -27432, 10, -4 },
{ 56266, 10, -4 },
{ -12065, 10, -4 },
{ 55817, 10, -4 },
{ 34064, 10, -4 },
{ -29796, 10, -4 },
{ 35926, 10, -4 },
{ -18399, 10, -4 },
{ -22396, 10, -4 },
{ -1769, 10, -3 },
{ -18509, 10, -4 },
{ 42221, 10, -4 },
{ 35781, 10, -4 },
{ -40889, 10, -4 },
{ -44886, 10, -4 },
{ -11465, 10, -4 },
{ 9464, 10, -4 },
{ -59314, 10, -4 },
{ -3818, 10, -4 },
{ -42367, 10, -4 },
{ 63368, 10, -4 },
{ 1035, 10, -4 },
{ 25371, 10, -4 },
{ -2685, 10, -3 },
{ 3636, 10, -3 },
{ -34803, 10, -4 },
{ -51214, 10, -4 },
{ 39282, 10, -4 },
{ 2299, 10, -4 },
{ 82414, 10, -4 },
{ 79566, 10, -4 },
{ 67637, 10, -4 },
{ -82414, 10, -4 },
{ -82414, 10, -4 },
{ 3393, 10, -3 },
{ 2325, 10, -3 },
{ 31017, 10, -4 },
{ 28784, 10, -4 },
{ 44459, 10, -4 },
{ 35177, 10, -4 },
{ -56145, 10, -4 },
{ -45589, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
74,
75,
78,
79,
81,
82,
84,
85
},
aid2 {
74,
76,
75,
77,
78,
80,
79,
83,
76,
81,
77,
82,
80,
84,
74,
90,
75,
91,
83,
85,
78,
92,
79,
93,
86,
90,
87,
91,
88,
92,
89,
93,
10,
11,
14,
15,
70,
71,
34,
35,
12,
19,
17,
36,
20,
72,
73,
37,
81,
82,
84,
85,
86,
87,
88,
89
}
}
}
}
}
},
charge 0,
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 { 285, 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 44
},
{
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 15
},
{
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 24
},
{
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 '00000371F07FFE03800000000000000000000000000162C58B122C58
B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos
phonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydrox
y-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrof
uran-3-yl]
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran
-2-yl]methyl 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,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos
phonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolan
yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]meth
yl 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,3R,4R,5R)-2-(6-aminopurin
-9-yl)-5-[[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-
[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5
-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxo
lan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-
phosphonooxyoxolan-2-yl]methyl 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,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos
phonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-
yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]meth
yl 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,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-
(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(pho
sphonooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxol
an-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]me
thyl 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,3R,4R,5R)-2-adenin-9-yl-5-[[[(2R,3S,4R,5R)-2-adenin-9
-yl-5-[[[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydr
ofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]o
xy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]
[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]me
thyl 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/C40H51N20O28P5/c41-29-17-33(49-5-45-29)57(9-53-17
)37-25(85-90(68,69)70)21(61)14(82-37)2-78-91(71,72)87-27-23(63)16(84-39(27)59-
11-55-19-31(43)47-7-51-35(19)59)4-80-93(75,76)88-28-24(64)15(83-40(28)60-12-56
-20-32(44)48-8-52-36(20)60)3-79-92(73,74)86-26-22(62)13(1-77-89(65,66)67)81-38
(26)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-64H,1-4H2,(H,71,72
)(H,73,74)(H,75,76)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,65,
66,67)(H2,68,69,70)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28+,37-,38-,3
9-,40-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ARWCLLJIZYWWEN-UKOXMADDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -123, 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 "1414.1869760"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H51N20O28P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1414.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)OC
C4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7C(C(C(O7)N8C=NC9=C(N=CN=C98)N)OP(
=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)
OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=NC9=C(N=CN=C98)N)OP(=O)(O)OC[C@@H]1[C@H]([C
@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)O)O)O)O)N"
},
{
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 { 697, 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 "1414.1869760"
}
},
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
}
}
}