PC-Compounds ::= {
{
id {
id cid 44393753
},
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
},
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,
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,
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
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19,
22,
22,
23,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
52,
52,
52,
53,
53,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
71,
71,
72,
72,
73,
73,
74,
77,
77,
78,
80,
81,
82,
83,
84,
86
},
aid2 {
7,
17,
18,
20,
9,
11,
21,
16,
19,
23,
24,
15,
25,
26,
27,
50,
51,
54,
55,
48,
59,
60,
52,
49,
103,
56,
53,
107,
57,
109,
58,
110,
61,
62,
73,
118,
71,
72,
123,
125,
128,
129,
51,
63,
64,
54,
65,
66,
60,
68,
70,
64,
67,
66,
69,
63,
78,
65,
80,
70,
74,
68,
81,
75,
78,
77,
82,
83,
76,
80,
75,
121,
122,
76,
126,
127,
79,
81,
79,
130,
131,
83,
84,
82,
86,
85,
86,
85,
134,
135,
49,
51,
87,
50,
88,
56,
89,
90,
53,
54,
91,
55,
92,
93,
61,
94,
95,
96,
58,
59,
97,
60,
98,
62,
99,
100,
101,
102,
104,
105,
67,
106,
69,
108,
75,
74,
76,
111,
72,
77,
112,
73,
113,
114,
115,
79,
116,
117,
119,
120,
124,
84,
132,
85,
133
},
order {
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 48,
above 7,
top 51,
bottom 49,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 10,
top 48,
bottom 50,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 5,
top 49,
bottom 56,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 5,
top 28,
bottom 48,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 54,
bottom 53,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 12,
top 52,
bottom 55,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 6,
top 29,
bottom 52,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 53,
bottom 61,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 13,
top 58,
bottom 59,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 14,
top 60,
bottom 57,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 8,
top 57,
bottom 62,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 8,
top 30,
bottom 58,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 19,
top 77,
bottom 72,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 22,
top 71,
bottom 73,
below 113,
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
},
conformers {
{
x {
{ 131003, 10, -4 },
{ 186714, 10, -4 },
{ 101063, 10, -4 },
{ 229475, 10, -4 },
{ 161368, 10, -4 },
{ 21934, 10, -3 },
{ 135988, 10, -4 },
{ 74635, 10, -4 },
{ 195843, 10, -4 },
{ 148806, 10, -4 },
{ 178614, 10, -4 },
{ 19588, 10, -3 },
{ 90192, 10, -4 },
{ 6892, 10, -3 },
{ 226368, 10, -4 },
{ 92412, 10, -4 },
{ 126018, 10, -4 },
{ 122334, 10, -4 },
{ 96048, 10, -4 },
{ 139672, 10, -4 },
{ 185686, 10, -4 },
{ 116048, 10, -4 },
{ 106078, 10, -4 },
{ 109715, 10, -4 },
{ 232581, 10, -4 },
{ 23898, 10, -3 },
{ 219969, 10, -4 },
{ 148745, 10, -4 },
{ 216522, 10, -4 },
{ 5801, 10, -3 },
{ 148745, 10, -4 },
{ 216466, 10, -4 },
{ 130623, 10, -4 },
{ 234651, 10, -4 },
{ 43306, 10, -4 },
{ 52422, 10, -4 },
{ 121963, 10, -4 },
{ 86018, 10, -4 },
{ 243259, 10, -4 },
{ 130623, 10, -4 },
{ 234547, 10, -4 },
{ 35197, 10, -4 },
{ 25016, 10, -4 },
{ 70729, 10, -4 },
{ 82214, 10, -4 },
{ 65259, 10, -4 },
{ 53714, 10, -4 },
{ 145988, 10, -4 },
{ 15188, 10, -3 },
{ 161385, 10, -4 },
{ 151852, 10, -4 },
{ 203943, 10, -4 },
{ 20396, 10, -3 },
{ 213448, 10, -4 },
{ 213476, 10, -4 },
{ 169486, 10, -4 },
{ 82749, 10, -4 },
{ 72972, 10, -4 },
{ 83777, 10, -4 },
{ 67956, 10, -4 },
{ 216583, 10, -4 },
{ 92429, 10, -4 },
{ 139283, 10, -4 },
{ 154582, 10, -4 },
{ 225974, 10, -4 },
{ 210658, 10, -4 },
{ 139283, 10, -4 },
{ 51377, 10, -4 },
{ 225939, 10, -4 },
{ 53032, 10, -4 },
{ 101033, 10, -4 },
{ 111033, 10, -4 },
{ 116018, 10, -4 },
{ 42242, 10, -4 },
{ 130623, 10, -4 },
{ 234582, 10, -4 },
{ 96018, 10, -4 },
{ 121963, 10, -4 },
{ 34151, 10, -4 },
{ 243294, 10, -4 },
{ 44332, 10, -4 },
{ 80168, 10, -4 },
{ 80196, 10, -4 },
{ 70668, 10, -4 },
{ 63214, 10, -4 },
{ 74759, 10, -4 },
{ 143183, 10, -4 },
{ 156272, 10, -4 },
{ 166905, 10, -4 },
{ 145727, 10, -4 },
{ 204902, 10, -4 },
{ 198431, 10, -4 },
{ 209057, 10, -4 },
{ 219602, 10, -4 },
{ 172962, 10, -4 },
{ 165033, 10, -4 },
{ 88534, 10, -4 },
{ 76882, 10, -4 },
{ 83442, 10, -4 },
{ 64589, 10, -4 },
{ 216377, 10, -4 },
{ 210445, 10, -4 },
{ 152963, 10, -4 },
{ 98533, 10, -4 },
{ 9456, 10, -3 },
{ 160782, 10, -4 },
{ 196539, 10, -4 },
{ 204458, 10, -4 },
{ 88914, 10, -4 },
{ 72573, 10, -4 },
{ 55553, 10, -4 },
{ 94833, 10, -4 },
{ 107943, 10, -4 },
{ 110189, 10, -4 },
{ 117084, 10, -4 },
{ 94931, 10, -4 },
{ 101841, 10, -4 },
{ 11697, 10, -3 },
{ 116593, 10, -4 },
{ 248674, 10, -4 },
{ 125254, 10, -4 },
{ 135992, 10, -4 },
{ 122248, 10, -4 },
{ 4498, 10, -3 },
{ 102988, 10, -4 },
{ 239906, 10, -4 },
{ 229167, 10, -4 },
{ 238648, 10, -4 },
{ 243594, 10, -4 },
{ 2, 10, 0 },
{ 24368, 10, -4 },
{ 82132, 10, -4 },
{ 76027, 10, -4 },
{ 49092, 10, -4 },
{ 52446, 10, -4 }
},
y {
{ -11739, 10, -4 },
{ -7808, 10, -4 },
{ 22953, 10, -4 },
{ 28119, 10, -4 },
{ -25452, 10, -4 },
{ -1054, 10, -4 },
{ -20408, 10, -4 },
{ 38932, 10, -4 },
{ -11891, 10, -4 },
{ -283, 10, -3 },
{ -13672, 10, -4 },
{ 9865, 10, -4 },
{ 59609, 10, -4 },
{ 64169, 10, -4 },
{ 18614, 10, -4 },
{ 27968, 10, -4 },
{ -3071, 10, -4 },
{ -16724, 10, -4 },
{ 14302, 10, -4 },
{ -6754, 10, -4 },
{ 2139, 10, -4 },
{ 14267, 10, -4 },
{ 31605, 10, -4 },
{ 17938, 10, -4 },
{ 37624, 10, -4 },
{ 25013, 10, -4 },
{ 31226, 10, -4 },
{ -38031, 10, -4 },
{ -1865, 10, -3 },
{ 45347, 10, -4 },
{ -54126, 10, -4 },
{ -34744, 10, -4 },
{ -36078, 10, -4 },
{ -1676, 10, -3 },
{ 388, 10, -2 },
{ 62697, 10, -4 },
{ -51078, 10, -4 },
{ -3001, 10, -4 },
{ -3179, 10, -3 },
{ -66078, 10, -4 },
{ -4676, 10, -3 },
{ 64507, 10, -4 },
{ 50495, 10, -4 },
{ 2025, 10, -4 },
{ -20827, 10, -4 },
{ -2437, 10, -3 },
{ -11458, 10, -4 },
{ -20426, 10, -4 },
{ -12346, 10, -4 },
{ -15452, 10, -4 },
{ -28526, 10, -4 },
{ -6027, 10, -4 },
{ 3973, 10, -4 },
{ -9134, 10, -4 },
{ 7047, 10, -4 },
{ -9588, 10, -4 },
{ 5293, 10, -3 },
{ 55026, 10, -4 },
{ 42983, 10, -4 },
{ 46375, 10, -4 },
{ 16552, 10, -4 },
{ 37968, 10, -4 },
{ -41078, 10, -4 },
{ -46078, 10, -4 },
{ -2173, 10, -3 },
{ -26677, 10, -4 },
{ -51078, 10, -4 },
{ 52752, 10, -4 },
{ -3173, 10, -3 },
{ 36742, 10, -4 },
{ 5633, 10, -4 },
{ 5616, 10, -4 },
{ -3053, 10, -4 },
{ 48684, 10, -4 },
{ -56078, 10, -4 },
{ -3676, 10, -3 },
{ -3019, 10, -4 },
{ -41078, 10, -4 },
{ 54562, 10, -4 },
{ -2179, 10, -3 },
{ 68574, 10, -4 },
{ -11038, 10, -4 },
{ 5056, 10, -4 },
{ -7915, 10, -4 },
{ -14581, 10, -4 },
{ -27493, 10, -4 },
{ -14896, 10, -4 },
{ -7969, 10, -4 },
{ -18277, 10, -4 },
{ -29485, 10, -4 },
{ -12152, 10, -4 },
{ 1168, 10, -4 },
{ -1351, 10, -3 },
{ 8006, 10, -4 },
{ -4454, 10, -4 },
{ -5274, 10, -4 },
{ 50698, 10, -4 },
{ 59838, 10, -4 },
{ 36792, 10, -4 },
{ 5158, 10, -3 },
{ 22748, 10, -4 },
{ 17425, 10, -4 },
{ 1771, 10, -4 },
{ 36881, 10, -4 },
{ 43791, 10, -4 },
{ -46078, 10, -4 },
{ 1603, 10, -3 },
{ -26655, 10, -4 },
{ 65676, 10, -4 },
{ 69178, 10, -4 },
{ 31078, 10, -4 },
{ 5644, 10, -4 },
{ 1099, 10, -3 },
{ -5164, 10, -4 },
{ -9161, 10, -4 },
{ -9123, 10, -4 },
{ -5149, 10, -4 },
{ -13615, 10, -4 },
{ -37978, 10, -4 },
{ -18708, 10, -4 },
{ -69178, 10, -4 },
{ -69178, 10, -4 },
{ 14256, 10, -4 },
{ 74741, 10, -4 },
{ 3698, 10, -3 },
{ -49878, 10, -4 },
{ -49841, 10, -4 },
{ 38903, 10, -4 },
{ 29153, 10, -4 },
{ 54139, 10, -4 },
{ 44328, 10, -4 },
{ 10946, 10, -4 },
{ -33562, 10, -4 },
{ -15591, 10, -4 },
{ -5389, 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-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
42,
42,
44,
44,
45,
45,
46,
46,
48,
49,
50,
51,
52,
53,
54,
55,
57,
58,
59,
60,
63,
65,
67,
68,
69,
71,
72,
74,
82,
84
},
aid2 {
63,
64,
65,
66,
68,
70,
64,
67,
66,
69,
63,
78,
65,
80,
70,
74,
68,
81,
75,
78,
82,
83,
76,
80,
79,
81,
83,
84,
82,
86,
85,
86,
7,
10,
56,
28,
9,
12,
29,
61,
13,
14,
62,
30,
67,
69,
75,
74,
76,
19,
22,
79,
84,
85
}
}
}
}
}
},
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 { 248, 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 39
},
{
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 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)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-amin
opurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrof
uran-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-hydroxy-butoxy]-hydroxy-phosphoryl]
oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl
)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-amin
opurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]
methoxy-hydroxyphosphoryl]oxy-2-hydroxybutoxy]-hydroxyphosphoryl]oxy-3-hydroxy
-2-oxolanyl]methoxy-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phospho
nooxymethyl)-3-oxolanyl]oxy]-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,3R,4R,5R)-5-(6-aminopurin
-9-yl)-4-[[(2R,3S)-4-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-
hydroxyphosphoryl]oxy-2-hydroxybutoxy]-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2
-yl]methoxy-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4
-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-amin
opurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]
methoxy-hydroxyphosphoryl]oxy-2-hydroxybutoxy]-hydroxyphosphoryl]oxy-3-hydroxy
oxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphon
ooxymethyl)oxolan-3-yl]oxy-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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-amin
opurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2
-yl]methoxy-oxidanyl-phosphoryl]oxy-2-oxidanyl-butoxy]-oxidanyl-phosphoryl]oxy
-3-oxidanyl-oxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidany
l-5-(phosphonooxymethyl)oxolan-3-yl]oxy-oxidanylidene-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,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S)-4-adenin-9-yl-3-[
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydrox
y-phosphoryl]oxy-2-hydroxy-butoxy]-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydro
furan-2-yl]methoxy-[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethy
l)tetrahydrofuran-3-yl]oxy-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/C39H48N20O23P4/c40-29-19-33(48-6-44-29)56(10-52-1
9)1-15(81-85(69,70)76-5-17-23(61)26(64)37(77-17)57-11-53-20-30(41)45-7-49-34(2
0)57)14(60)2-75-86(71,72)82-28-25(63)16(78-39(28)59-13-55-22-32(43)47-9-51-36(
22)59)3-73-83(65)80-27-24(62)18(4-74-84(66,67)68)79-38(27)58-12-54-21-31(42)46
-8-50-35(21)58/h6-18,23-28,37-39,60-64H,1-5H2,(H11-,40,41,42,43,44,45,46,47,48
,49,50,51,66,67,68,69,70,71,72)/p+1/t14-,15+,16-,17-,18-,23-,24-,25-,26-,27-,2
8-,37-,38-,39-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATTZNGGWPCWXHL-SRQDNTBLSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -101, 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 "1289.22299088"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H49N20O23P4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1289.8"
},
{
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)CC(C(COP(=O)(O)OC3C(C(OC3N4C=NC5=C(N
=CN=C54)N)CO[P+](=O)OC6C(C(OC6N7C=NC8=C(N=CN=C87)N)COP(=O)(O)O)O)O)O)OP(=O)(O)
OCC9C(C(C(O9)N1C=NC2=C(N=CN=C21)N)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[C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@
@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)CO[P+](=O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7
C=NC8=C(N=CN=C87)N)COP(=O)(O)O)O)O)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N
1C=NC2=C(N=CN=C21)N)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 { 621, 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 "1289.22299088"
}
},
count {
heavy-atom 86,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}