PC-Compounds ::= {
{
id {
id cid 70699398
},
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,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179
},
element {
br,
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,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
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h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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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,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
15,
16,
17,
18,
19,
20,
21,
21,
22,
23,
23,
24,
25,
26,
30,
31,
31,
32,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
66,
67,
67,
68,
69,
69,
69,
70,
70,
70,
71,
72,
73,
73,
73,
74,
75,
75,
76,
76,
77,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
81,
82,
83,
83,
83,
84,
84,
85,
85,
85,
86,
87,
87,
88,
88,
90,
90,
92,
92,
93,
93,
95,
95,
98,
98,
99,
100,
100,
101,
101,
102,
102,
105,
105,
109,
109,
111,
111
},
aid2 {
99,
11,
17,
24,
27,
13,
16,
25,
28,
12,
18,
26,
29,
14,
22,
30,
33,
19,
20,
32,
34,
60,
68,
63,
71,
65,
72,
67,
74,
59,
61,
62,
66,
80,
82,
75,
76,
78,
77,
79,
83,
86,
87,
84,
159,
160,
162,
164,
171,
88,
172,
173,
89,
91,
94,
96,
97,
103,
104,
106,
107,
110,
112,
68,
89,
90,
72,
91,
92,
71,
93,
96,
74,
94,
95,
82,
97,
98,
86,
104,
105,
89,
103,
163,
91,
106,
165,
94,
107,
168,
96,
108,
97,
110,
174,
104,
112,
176,
108,
178,
179,
60,
64,
113,
75,
114,
63,
69,
115,
65,
70,
116,
76,
117,
68,
118,
119,
79,
120,
67,
73,
121,
78,
122,
123,
71,
124,
125,
72,
126,
127,
128,
129,
74,
130,
131,
132,
133,
134,
135,
136,
80,
81,
137,
138,
139,
140,
141,
88,
142,
82,
143,
144,
145,
84,
87,
146,
85,
147,
86,
148,
149,
150,
151,
152,
153,
154,
99,
155,
100,
156,
101,
157,
102,
158,
109,
161,
103,
106,
166,
108,
167,
107,
169,
111,
170,
110,
175,
112,
177
},
order {
single,
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,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 59,
above 11,
top 64,
bottom 60,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 7,
top 59,
bottom 75,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 12,
top 69,
bottom 63,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 13,
top 70,
bottom 65,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 61,
bottom 76,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 9,
top 62,
bottom 79,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 14,
top 73,
bottom 67,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 10,
top 66,
bottom 78,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 7,
top 46,
bottom 64,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 8,
top 48,
bottom 69,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 9,
top 47,
bottom 70,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 10,
top 49,
bottom 73,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 19,
top 81,
bottom 80,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 15,
top 77,
bottom 88,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 15,
top 50,
bottom 81,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 21,
top 84,
bottom 87,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 23,
top 85,
bottom 83,
below 147,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 21,
top 51,
bottom 85,
below 150,
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,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179
},
conformers {
{
x {
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{ 125158, 10, -4 },
{ 172682, 10, -4 },
{ 87346, 10, -4 },
{ 84268, 10, -4 },
{ 205261, 10, -4 },
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{ 9439, 10, -3 },
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{ 64781, 10, -4 },
{ 135103, 10, -4 },
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{ 17856, 10, -3 },
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{ 115213, 10, -4 },
{ 79915, 10, -4 },
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{ 2, 10, 0 },
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{ 61456, 10, -4 },
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{ 57559, 10, -4 },
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{ 212054, 10, -4 },
{ 60061, 10, -4 },
{ 82762, 10, -4 },
{ 48986, 10, -4 },
{ 56172, 10, -4 }
},
y {
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{ 39312, 10, -4 },
{ 31222, 10, -4 },
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{ 49017, 10, -4 },
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{ 50062, 10, -4 },
{ -69579, 10, -4 },
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{ 1976, 10, -4 },
{ 49257, 10, -4 },
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{ 8145, 10, -3 },
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{ 813, 10, -4 },
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{ 33312, 10, -4 },
{ 55867, 10, -4 },
{ 32837, 10, -4 },
{ -23701, 10, -4 },
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{ 39893, 10, -4 },
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{ 56062, 10, -4 },
{ -7065, 10, -4 },
{ 41972, 10, -4 },
{ 56062, 10, -4 },
{ 65573, 10, -4 },
{ 7145, 10, -3 },
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{ -7909, 10, -3 },
{ -53701, 10, -4 },
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{ -86135, 10, -4 },
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{ -104406, 10, -4 },
{ -10336, 10, -3 },
{ 47326, 10, -4 },
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{ 35548, 10, -4 },
{ 32307, 10, -4 },
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{ -12323, 10, -4 },
{ -4742, 10, -4 },
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{ 38505, 10, -4 },
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{ -9322, 10, -4 },
{ -37227, 10, -4 },
{ -96964, 10, -4 },
{ -33332, 10, -4 },
{ 44001, 10, -4 },
{ 62607, 10, -4 },
{ 9955, 10, -3 },
{ 9955, 10, -3 },
{ -93577, 10, -4 },
{ -11007, 10, -3 },
{ 64743, 10, -4 },
{ 72723, 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,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
59,
60,
61,
62,
63,
65,
66,
67,
68,
71,
72,
74,
77,
80,
82,
83,
84,
86,
90,
92,
93,
95,
98,
99,
100,
101,
102,
105,
109,
111
},
aid2 {
89,
90,
91,
92,
93,
96,
94,
95,
97,
98,
104,
105,
89,
103,
91,
106,
94,
107,
96,
108,
97,
110,
104,
112,
11,
75,
12,
13,
76,
79,
14,
78,
46,
48,
47,
49,
19,
88,
50,
87,
23,
51,
99,
100,
101,
102,
109,
103,
106,
108,
107,
111,
110,
112
}
}
}
}
}
},
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 { 429, 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 32
},
{
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 '00000371F07FFE038010000000000000000000000001224489122040
81020000000000000000001E00500820018814E18006010003C00710A840237674808000010002
00080000180050A110020080000E40000F17220300C0B030020000000000000000000000000000
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,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5
R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-
1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrof
uran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-ph
osphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetra
hydrofuran-3-yl]
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-
1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydro
furan-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,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R
)-5-(5-bromo-2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidin
yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]o
xy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-
oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]
[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimid
inyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methyl
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,3S,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl
)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R
,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-
3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymeth
yl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3
S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-h
ydroxyphosphoryl]oxyoxolan-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,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-
yl)-2-[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]o
xy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxo
lan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-
1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl
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,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[[(2
R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl
]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymeth
yl]-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-3-yl]oxy-oxidany
l-phosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bi
s(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosph
oryl]oxy-oxolan-2-yl]methyl 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,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,3S,
5R)-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-diketopyrimid
in-1-yl)-2-[[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-2-methylol-tetrahydrofur
an-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phos
phoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahy
drofuran-3-yl]
[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidi
n-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahyd
rofuran-2-yl]methyl 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/C54H67BrN13O39P5/c55-24-17-68(54(81)62-48(24)75)4
7-16-30(36(102-47)23-96-111(88,89)106-29-15-46(67-10-5-41(74)61-53(67)80)100-3
4(29)20-93-109(84,85)103-26-12-43(97-31(26)18-69)65-8-3-39(72)59-51(65)78)107-
112(90,91)95-21-33-27(13-44(99-33)63-6-1-37(56)57-49(63)76)105-110(86,87)94-22
-35-28(14-45(101-35)66-9-4-40(73)60-52(66)79)104-108(82,83)92-19-32-25(70)11-4
2(98-32)64-7-2-38(71)58-50(64)77/h1-10,17,25-36,42-47,69-70H,11-16,18-23H2,(H,
82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,56,57,76)(H,58,71,77)(H,59,72,78
)(H,60,73,79)(H,61,74,80)(H,62,75,81)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+
,35+,36+,42+,43+,44+,45+,46+,47+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GKYJSXSPNYLFKN-CNALALHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -112, 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 "1755.15306"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C54H67BrN13O39P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1756.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C
C(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7CO)N8C=CC(=O)NC8
=O)N9C=CC(=O)NC9=O)N1C=C(C(=O)NC1=O)Br)N1C=CC(=NC1=O)N)N1C=CC(=O)NC1=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[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O[C@H]3C[C
@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]
5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=CC(=
O)NC8=O)N9C=CC(=O)NC9=O)N1C=C(C(=O)NC1=O)Br)N1C=CC(=NC1=O)N)N1C=CC(=O)NC1=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 { 68, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1755.15306"
}
},
count {
heavy-atom 112,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}