PC-Compounds ::= {
{
id {
id cid 71432240
},
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,
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,
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,
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,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
23,
25,
26,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
48,
48,
49,
50,
50,
50,
51,
51,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
57,
57,
58,
59,
59,
60,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
72,
74,
75,
76,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85
},
aid2 {
9,
12,
18,
20,
8,
14,
19,
21,
17,
22,
23,
24,
22,
25,
26,
27,
28,
29,
45,
80,
48,
49,
52,
53,
46,
50,
55,
58,
47,
104,
54,
51,
105,
60,
56,
108,
57,
109,
59,
111,
112,
120,
45,
138,
143,
49,
61,
62,
52,
63,
64,
58,
67,
68,
62,
65,
64,
66,
61,
72,
63,
74,
68,
69,
67,
75,
70,
72,
71,
74,
70,
115,
116,
71,
118,
119,
73,
75,
73,
121,
122,
137,
47,
49,
86,
48,
87,
54,
88,
89,
51,
52,
90,
53,
91,
92,
59,
93,
94,
95,
56,
60,
96,
57,
97,
58,
98,
99,
100,
101,
102,
103,
65,
106,
66,
107,
70,
71,
69,
110,
73,
113,
114,
117,
77,
78,
123,
124,
79,
125,
126,
81,
127,
128,
80,
129,
130,
131,
132,
82,
133,
134,
83,
135,
136,
84,
139,
140,
85,
141,
142,
144,
145,
146
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 46,
above 8,
top 49,
bottom 47,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 11,
top 46,
bottom 48,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 6,
top 47,
bottom 54,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 30,
bottom 46,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 9,
top 51,
bottom 52,
below 90,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 13,
top 50,
bottom 53,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 31,
bottom 50,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 51,
bottom 59,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 10,
top 56,
bottom 60,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 15,
top 57,
bottom 55,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 16,
top 58,
bottom 56,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 32,
bottom 57,
below 99,
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 {
{ 156856, 10, -4 },
{ 107652, 10, -4 },
{ 212568, 10, -4 },
{ 229796, 10, -4 },
{ 256153, 10, -4 },
{ 14097, 10, -3 },
{ 187221, 10, -4 },
{ 115752, 10, -4 },
{ 161841, 10, -4 },
{ 72818, 10, -4 },
{ 120239, 10, -4 },
{ 151871, 10, -4 },
{ 17466, 10, -3 },
{ 99552, 10, -4 },
{ 90386, 10, -4 },
{ 69683, 10, -4 },
{ 204467, 10, -4 },
{ 148188, 10, -4 },
{ 101788, 10, -4 },
{ 165525, 10, -4 },
{ 113516, 10, -4 },
{ 220668, 10, -4 },
{ 218431, 10, -4 },
{ 206704, 10, -4 },
{ 238925, 10, -4 },
{ 233879, 10, -4 },
{ 225713, 10, -4 },
{ 260237, 10, -4 },
{ 25207, 10, -3 },
{ 134612, 10, -4 },
{ 174599, 10, -4 },
{ 56926, 10, -4 },
{ 141209, 10, -4 },
{ 174599, 10, -4 },
{ 117282, 10, -4 },
{ 156476, 10, -4 },
{ 41636, 10, -4 },
{ 53121, 10, -4 },
{ 115531, 10, -4 },
{ 147816, 10, -4 },
{ 129579, 10, -4 },
{ 156476, 10, -4 },
{ 36167, 10, -4 },
{ 24622, 10, -4 },
{ 247025, 10, -4 },
{ 124881, 10, -4 },
{ 126943, 10, -4 },
{ 136886, 10, -4 },
{ 13355, 10, -3 },
{ 171841, 10, -4 },
{ 177733, 10, -4 },
{ 177705, 10, -4 },
{ 187238, 10, -4 },
{ 141871, 10, -4 },
{ 82323, 10, -4 },
{ 82306, 10, -4 },
{ 7279, 10, -3 },
{ 66926, 10, -4 },
{ 195339, 10, -4 },
{ 90423, 10, -4 },
{ 127231, 10, -4 },
{ 143234, 10, -4 },
{ 165136, 10, -4 },
{ 180435, 10, -4 },
{ 13133, 10, -3 },
{ 165136, 10, -4 },
{ 51076, 10, -4 },
{ 51104, 10, -4 },
{ 41576, 10, -4 },
{ 12548, 10, -3 },
{ 156476, 10, -4 },
{ 111432, 10, -4 },
{ 34122, 10, -4 },
{ 147816, 10, -4 },
{ 45667, 10, -4 },
{ 290611, 10, -4 },
{ 282511, 10, -4 },
{ 299739, 10, -4 },
{ 273382, 10, -4 },
{ 265282, 10, -4 },
{ 30784, 10, -3 },
{ 316968, 10, -4 },
{ 325068, 10, -4 },
{ 334197, 10, -4 },
{ 342297, 10, -4 },
{ 124567, 10, -4 },
{ 129155, 10, -4 },
{ 143078, 10, -4 },
{ 139342, 10, -4 },
{ 169036, 10, -4 },
{ 182125, 10, -4 },
{ 182082, 10, -4 },
{ 192758, 10, -4 },
{ 136042, 10, -4 },
{ 142937, 10, -4 },
{ 81364, 10, -4 },
{ 87835, 10, -4 },
{ 66664, 10, -4 },
{ 64121, 10, -4 },
{ 198815, 10, -4 },
{ 190886, 10, -4 },
{ 93899, 10, -4 },
{ 85971, 10, -4 },
{ 114177, 10, -4 },
{ 178816, 10, -4 },
{ 148889, 10, -4 },
{ 186635, 10, -4 },
{ 89727, 10, -4 },
{ 73824, 10, -4 },
{ 5304, 10, -3 },
{ 142824, 10, -4 },
{ 95621, 10, -4 },
{ 105264, 10, -4 },
{ 142447, 10, -4 },
{ 125952, 10, -4 },
{ 135747, 10, -4 },
{ 46935, 10, -4 },
{ 151107, 10, -4 },
{ 161846, 10, -4 },
{ 2159, 10, -2 },
{ 2, 10, 0 },
{ 23354, 10, -4 },
{ 294087, 10, -4 },
{ 286158, 10, -4 },
{ 279035, 10, -4 },
{ 286963, 10, -4 },
{ 296263, 10, -4 },
{ 304192, 10, -4 },
{ 276858, 10, -4 },
{ 26893, 10, -3 },
{ 261806, 10, -4 },
{ 269734, 10, -4 },
{ 311315, 10, -4 },
{ 303387, 10, -4 },
{ 313492, 10, -4 },
{ 32142, 10, -3 },
{ 246388, 10, -4 },
{ 230244, 10, -4 },
{ 328544, 10, -4 },
{ 320616, 10, -4 },
{ 330721, 10, -4 },
{ 338649, 10, -4 },
{ 266404, 10, -4 },
{ 345933, 10, -4 },
{ 347319, 10, -4 },
{ 338661, 10, -4 }
},
y {
{ -11866, 10, -4 },
{ 14556, 10, -4 },
{ -7934, 10, -4 },
{ -6153, 10, -4 },
{ -8456, 10, -4 },
{ 14618, 10, -4 },
{ -25579, 10, -4 },
{ 2042, 10, -3 },
{ -20535, 10, -4 },
{ 10018, 10, -4 },
{ -868, 10, -4 },
{ -3197, 10, -4 },
{ -2956, 10, -4 },
{ 8692, 10, -4 },
{ -898, 10, -3 },
{ -15667, 10, -4 },
{ -13798, 10, -4 },
{ -16851, 10, -4 },
{ 22656, 10, -4 },
{ -6881, 10, -4 },
{ 6456, 10, -4 },
{ -207, 10, -3 },
{ -16034, 10, -4 },
{ 166, 10, -4 },
{ -10237, 10, -4 },
{ 2975, 10, -4 },
{ -15282, 10, -4 },
{ 672, 10, -4 },
{ -17584, 10, -4 },
{ 31265, 10, -4 },
{ -38158, 10, -4 },
{ 1956, 10, -4 },
{ 45946, 10, -4 },
{ -54252, 10, -4 },
{ 36912, 10, -4 },
{ -36205, 10, -4 },
{ 6982, 10, -4 },
{ -1587, 10, -3 },
{ 54144, 10, -4 },
{ -51205, 10, -4 },
{ 64276, 10, -4 },
{ -66205, 10, -4 },
{ -19413, 10, -4 },
{ -6501, 10, -4 },
{ -4373, 10, -4 },
{ 16337, 10, -4 },
{ 6552, 10, -4 },
{ 5489, 10, -4 },
{ 21322, 10, -4 },
{ -20552, 10, -4 },
{ -12472, 10, -4 },
{ -28652, 10, -4 },
{ -15579, 10, -4 },
{ -318, 10, -3 },
{ 6912, 10, -4 },
{ -3088, 10, -4 },
{ -6162, 10, -4 },
{ 1938, 10, -4 },
{ -9715, 10, -4 },
{ 12776, 10, -4 },
{ 37923, 10, -4 },
{ 36213, 10, -4 },
{ -41205, 10, -4 },
{ -46205, 10, -4 },
{ 47045, 10, -4 },
{ -51205, 10, -4 },
{ -6082, 10, -4 },
{ 10013, 10, -4 },
{ -2959, 10, -4 },
{ 55155, 10, -4 },
{ -56205, 10, -4 },
{ 45023, 10, -4 },
{ -9624, 10, -4 },
{ -41205, 10, -4 },
{ -22536, 10, -4 },
{ -4895, 10, -4 },
{ -10758, 10, -4 },
{ -8978, 10, -4 },
{ -6675, 10, -4 },
{ -12539, 10, -4 },
{ -3114, 10, -4 },
{ -7197, 10, -4 },
{ -1333, 10, -4 },
{ -5416, 10, -4 },
{ 447, 10, -4 },
{ 22529, 10, -4 },
{ 76, 10, -3 },
{ 5803, 10, -4 },
{ 23534, 10, -4 },
{ -15023, 10, -4 },
{ -8096, 10, -4 },
{ -33044, 10, -4 },
{ -18403, 10, -4 },
{ -529, 10, -3 },
{ -9287, 10, -4 },
{ 13037, 10, -4 },
{ -283, 10, -4 },
{ -7121, 10, -4 },
{ 7467, 10, -4 },
{ -4581, 10, -4 },
{ -54, 10, -2 },
{ 1791, 10, -3 },
{ 1709, 10, -3 },
{ 431, 10, -4 },
{ 1644, 10, -4 },
{ 33672, 10, -4 },
{ -46205, 10, -4 },
{ -15145, 10, -4 },
{ -20282, 10, -4 },
{ 15903, 10, -4 },
{ -13742, 10, -4 },
{ 22019, 10, -4 },
{ 44396, 10, -4 },
{ -38105, 10, -4 },
{ 69305, 10, -4 },
{ 64903, 10, -4 },
{ -28605, 10, -4 },
{ -69305, 10, -4 },
{ -69305, 10, -4 },
{ -21694, 10, -4 },
{ -10634, 10, -4 },
{ -432, 10, -4 },
{ 239, 10, -4 },
{ -58, 10, -3 },
{ -15892, 10, -4 },
{ -15073, 10, -4 },
{ -14112, 10, -4 },
{ -13292, 10, -4 },
{ -1541, 10, -4 },
{ -2361, 10, -4 },
{ -17673, 10, -4 },
{ -16854, 10, -4 },
{ 202, 10, -3 },
{ 1201, 10, -4 },
{ -12331, 10, -4 },
{ -11512, 10, -4 },
{ 1794, 10, -4 },
{ 7997, 10, -4 },
{ 3801, 10, -4 },
{ 2981, 10, -4 },
{ -1055, 10, -3 },
{ -9731, 10, -4 },
{ 131, 10, -3 },
{ -4575, 10, -4 },
{ 4083, 10, -4 },
{ 547, 10, -3 }
},
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,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
43,
43,
46,
47,
48,
49,
50,
51,
52,
53,
55,
56,
57,
58,
61,
63,
65,
66,
67,
69
},
aid2 {
61,
62,
63,
64,
67,
68,
62,
65,
64,
66,
61,
72,
63,
74,
68,
69,
67,
75,
70,
72,
71,
74,
73,
75,
8,
11,
54,
30,
9,
13,
31,
59,
60,
15,
16,
32,
65,
66,
70,
71,
69,
73
}
}
}
}
}
},
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 { 246, 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 37
},
{
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 30
},
{
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 '00000371F07FFE03800000000000000000000000000162C589122C58
B000000000005801FE00001E0814882000081CE9970607F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30021F0B0820000000000000000000000000000
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 "N-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-
(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetr
ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl
]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy
-phosphoryl]oxy-hydroxy-phosphoryl]oxy-decyl-phosphonamidic acid"
},
{
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 "N-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-
(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-ox
olanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosp
horyl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl
]oxy-decylphosphonamidic acid"
},
{
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 "N-[[[(2R,3R,5R)-5-(6-aminopuri
n-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydrox
yoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydrox
yphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphos
phoryl]oxy-decylphosphonamidic acid"
},
{
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 "N-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-
(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxola
n-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosp
horyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl
]oxy-decylphosphonamidic acid"
},
{
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 "N-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-
(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxid
anyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxi
danyl-phosphoryl]oxy-decyl-phosphonamidic acid"
},
{
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 "N-[[[(2R,3R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9
-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy
-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phospho
ryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-
phosphoryl]oxy-decyl-phosphonamidic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H61N16O24P5/c1-2-3-4-5-6-7-8-9-10-81(61,62)53-
79-85(69,70)80-84(67,68)73-13-22-28(59)31(40(76-22)56-19-52-25-34(43)46-16-49-
37(25)56)78-83(65,66)72-12-21-27(58)30(39(75-21)55-18-51-24-33(42)45-15-48-36(
24)55)77-82(63,64)71-11-20-26(57)29(60)38(74-20)54-17-50-23-32(41)44-14-47-35(
23)54/h14-22,26-31,38-40,57-60H,2-13H2,1H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70
)(H2,41,44,47)(H2,42,45,48)(H2,43,46,49)(H2,53,61,62)/t20-,21-,22-,26-,27-,28-
,29-,30-,31?,38-,39-,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 "XENHRRNRCCSURW-HFSNTALBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -61, 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 "1304.27327186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H61N16O24P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1304.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCP(=O)(NOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(
N=CN=C32)N)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7C(C(C(O7)N8
C=NC9=C(N=CN=C98)N)O)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 "CCCCCCCCCCP(=O)(NOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C([C@@H]
(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=C
N=C65)N)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=NC9=C(N=CN=C98)N)O)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 { 581, 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 "1304.27327186"
}
},
count {
heavy-atom 85,
atom-chiral 12,
atom-chiral-def 11,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}