PC-Compounds ::= {
{
id {
id cid 70920819
},
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
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
27,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43
},
aid2 {
5,
6,
7,
8,
22,
23,
20,
50,
21,
51,
24,
30,
56,
57,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
22,
25,
26,
26,
27,
25,
29,
28,
29,
28,
54,
55,
21,
22,
44,
23,
45,
46,
24,
47,
48,
49,
27,
52,
28,
53,
31,
58,
59,
60,
61,
33,
62,
63,
64,
65,
35,
66,
67,
68,
69,
37,
70,
71,
72,
73,
39,
74,
75,
76,
77,
41,
78,
79,
80,
81,
43,
82,
83,
84,
85,
86
},
order {
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,
double,
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
}
},
stereo {
tetrahedral {
center 20,
above 3,
top 22,
bottom 21,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 20,
bottom 23,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 15,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 21,
bottom 24,
below 47,
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
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 119209, 10, -4 },
{ 144538, 10, -4 },
{ 170895, 10, -4 },
{ 196224, 10, -4 },
{ 222581, 10, -4 },
{ 24791, 10, -3 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 10198, 10, -3 },
{ 110081, 10, -4 },
{ 127309, 10, -4 },
{ 136438, 10, -4 },
{ 153667, 10, -4 },
{ 161767, 10, -4 },
{ 178996, 10, -4 },
{ 188124, 10, -4 },
{ 205353, 10, -4 },
{ 213453, 10, -4 },
{ 230682, 10, -4 },
{ 23981, 10, -3 },
{ 257039, 10, -4 },
{ 265139, 10, -4 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 81419, 10, -4 },
{ 98504, 10, -4 },
{ 106433, 10, -4 },
{ 113557, 10, -4 },
{ 105628, 10, -4 },
{ 130785, 10, -4 },
{ 122857, 10, -4 },
{ 132962, 10, -4 },
{ 14089, 10, -3 },
{ 150191, 10, -4 },
{ 158119, 10, -4 },
{ 165243, 10, -4 },
{ 157314, 10, -4 },
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{ 174543, 10, -4 },
{ 184648, 10, -4 },
{ 192576, 10, -4 },
{ 201877, 10, -4 },
{ 209805, 10, -4 },
{ 216929, 10, -4 },
{ 209001, 10, -4 },
{ 234158, 10, -4 },
{ 226229, 10, -4 },
{ 236334, 10, -4 },
{ 244263, 10, -4 },
{ 253563, 10, -4 },
{ 261491, 10, -4 },
{ 268775, 10, -4 },
{ 270161, 10, -4 },
{ 261504, 10, -4 }
},
y {
{ 1885, 10, -3 },
{ 1206, 10, -4 },
{ 625, 10, -3 },
{ 23828, 10, -4 },
{ 12986, 10, -4 },
{ 24714, 10, -4 },
{ 1075, 10, -3 },
{ 2695, 10, -3 },
{ 22411, 10, -4 },
{ 30056, 10, -4 },
{ 27753, 10, -4 },
{ 35398, 10, -4 },
{ 33096, 10, -4 },
{ 4074, 10, -3 },
{ -11373, 10, -4 },
{ -27468, 10, -4 },
{ -9421, 10, -4 },
{ -24421, 10, -4 },
{ -39421, 10, -4 },
{ 6232, 10, -4 },
{ 14312, 10, -4 },
{ -1868, 10, -4 },
{ 11206, 10, -4 },
{ 17069, 10, -4 },
{ -14421, 10, -4 },
{ -19421, 10, -4 },
{ -24421, 10, -4 },
{ -29421, 10, -4 },
{ -14421, 10, -4 },
{ 20631, 10, -4 },
{ 26495, 10, -4 },
{ 28275, 10, -4 },
{ 24192, 10, -4 },
{ 25973, 10, -4 },
{ 31837, 10, -4 },
{ 33617, 10, -4 },
{ 29534, 10, -4 },
{ 31315, 10, -4 },
{ 37179, 10, -4 },
{ 38959, 10, -4 },
{ 34876, 10, -4 },
{ 36657, 10, -4 },
{ 42521, 10, -4 },
{ 11761, 10, -4 },
{ 18689, 10, -4 },
{ -626, 10, -3 },
{ 8381, 10, -4 },
{ 22203, 10, -4 },
{ 21384, 10, -4 },
{ 11624, 10, -4 },
{ 28428, 10, -4 },
{ -19421, 10, -4 },
{ -11321, 10, -4 },
{ -42521, 10, -4 },
{ -42521, 10, -4 },
{ 509, 10, -3 },
{ 3261, 10, -3 },
{ 15497, 10, -4 },
{ 16316, 10, -4 },
{ 31629, 10, -4 },
{ 30809, 10, -4 },
{ 33409, 10, -4 },
{ 3259, 10, -3 },
{ 19058, 10, -4 },
{ 19878, 10, -4 },
{ 20839, 10, -4 },
{ 21658, 10, -4 },
{ 36971, 10, -4 },
{ 36151, 10, -4 },
{ 38751, 10, -4 },
{ 37932, 10, -4 },
{ 244, 10, -2 },
{ 2522, 10, -3 },
{ 26181, 10, -4 },
{ 27, 10, -1 },
{ 42313, 10, -4 },
{ 41493, 10, -4 },
{ 44093, 10, -4 },
{ 43274, 10, -4 },
{ 29742, 10, -4 },
{ 30562, 10, -4 },
{ 31523, 10, -4 },
{ 32342, 10, -4 },
{ 37498, 10, -4 },
{ 46156, 10, -4 },
{ 47543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
22,
23,
25,
27
},
aid2 {
25,
26,
26,
27,
25,
29,
28,
29,
3,
4,
15,
24,
27,
28
}
}
}
}
}
},
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 { 739, 10, 0 }
},
{
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 17
},
{
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 5
},
{
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 '00000371F07BBC020000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970607F0BF4C1710A0010661640080802D1110
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methoxy-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]etho
xy]ethoxy]-dihydroxy-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)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxola
nyl]methoxy-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]
-dihydroxyphosphonium"
},
{
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-(6-aminopurin
-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]
ethoxy]ethoxy]ethoxy]ethoxy]-dihydroxyphosphanium"
},
{
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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2
-yl]methoxy-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]
-dihydroxyphosphanium"
},
{
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-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methoxy-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]eth
oxy]-bis(oxidanyl)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)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl]methoxy-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethox
y]-dihydroxy-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/C24H43N5O13P/c1-2-34-3-4-35-5-6-36-7-8-37-9-10-38
-11-12-39-13-14-40-43(32,33)41-15-18-20(30)21(31)24(42-18)29-17-28-19-22(25)26
-16-27-23(19)29/h16-18,20-21,24,30-33H,2-15H2,1H3,(H2,25,26,27)/q+1/t18-,20-,2
1-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DNKNVXCKAQYZFY-UMCMBGNQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -34, 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 "640.25949844"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H43N5O13P+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "640.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCCOCCOCCOCCOCCOCCO[P+](O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN
=C32)N)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 "CCOCCOCCOCCOCCOCCOCCO[P+](O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
(O1)N2C=NC3=C(N=CN=C32)N)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 { 234, 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 "640.25949844"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}