PC-Compounds ::= {
{
id {
id cid 70699397
},
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
},
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,
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,
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
},
charge {
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
14,
15,
16,
17,
18,
18,
19,
20,
20,
21,
22,
23,
26,
27,
30,
31,
32,
33,
34,
35,
36,
37,
38,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
60,
60,
61,
62,
62,
62,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
68,
69,
70,
70,
71,
71,
71,
72,
72,
73,
73,
73,
74,
75,
75,
76,
76,
78,
78,
80,
80,
81,
81,
84,
84,
85,
86,
86,
88,
88,
89,
89,
92,
92,
95,
95
},
aid2 {
85,
11,
14,
21,
24,
10,
16,
22,
25,
15,
17,
26,
28,
13,
19,
27,
29,
23,
38,
39,
53,
59,
55,
61,
60,
63,
52,
54,
66,
69,
57,
65,
64,
70,
68,
71,
74,
76,
72,
136,
137,
138,
75,
144,
145,
77,
79,
82,
83,
87,
90,
91,
94,
152,
96,
59,
77,
78,
61,
79,
80,
63,
81,
82,
69,
83,
84,
74,
87,
88,
77,
90,
139,
79,
91,
140,
82,
93,
83,
94,
146,
87,
96,
148,
93,
150,
151,
53,
56,
97,
65,
98,
55,
58,
99,
68,
100,
59,
101,
102,
60,
62,
103,
61,
104,
105,
106,
70,
107,
108,
63,
109,
110,
111,
66,
67,
112,
113,
114,
75,
115,
69,
116,
117,
118,
119,
120,
121,
122,
72,
76,
123,
73,
124,
74,
125,
126,
127,
128,
129,
130,
131,
85,
132,
86,
133,
89,
134,
92,
135,
90,
91,
141,
95,
142,
93,
143,
94,
147,
96,
149
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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,
double,
double,
double,
double,
double,
double,
double,
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,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 52,
above 10,
top 56,
bottom 53,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 52,
bottom 65,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 11,
top 58,
bottom 55,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 54,
bottom 68,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 13,
top 62,
bottom 60,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 41,
bottom 56,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 9,
top 57,
bottom 70,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 8,
top 42,
bottom 58,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 9,
top 43,
bottom 62,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 15,
top 67,
bottom 66,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 12,
top 64,
bottom 75,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 12,
top 44,
bottom 67,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 18,
top 72,
bottom 76,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 20,
top 73,
bottom 71,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 18,
top 45,
bottom 73,
below 127,
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
},
conformers {
{
x {
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{ 172682, 10, -4 },
{ 125158, 10, -4 },
{ 205261, 10, -4 },
{ 87346, 10, -4 },
{ 252785, 10, -4 },
{ 154071, 10, -4 },
{ 203287, 10, -4 },
{ 9439, 10, -3 },
{ 135103, 10, -4 },
{ 17856, 10, -3 },
{ 234174, 10, -4 },
{ 94778, 10, -4 },
{ 166804, 10, -4 },
{ 215206, 10, -4 },
{ 115213, 10, -4 },
{ 195316, 10, -4 },
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{ 180772, 10, -4 },
{ 124113, 10, -4 },
{ 246907, 10, -4 },
{ 164592, 10, -4 },
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{ 145981, 10, -4 },
{ 238973, 10, -4 },
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{ 2, 10, 0 },
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{ 107626, 10, -4 },
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{ 221652, 10, -4 },
{ 66377, 10, -4 },
{ 212054, 10, -4 },
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{ 221652, 10, -4 },
{ 235682, 10, -4 },
{ 49413, 10, -4 },
{ 54338, 10, -4 },
{ 20129, 10, -3 },
{ 100102, 10, -4 },
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{ 212054, 10, -4 },
{ 30368, 10, -4 },
{ 33301, 10, -4 },
{ 48986, 10, -4 },
{ 56172, 10, -4 },
{ 266374, 10, -4 }
},
y {
{ 5347, 10, -3 },
{ -7053, 10, -4 },
{ 1037, 10, -4 },
{ 10743, 10, -4 },
{ -28867, 10, -4 },
{ 2653, 10, -4 },
{ 17593, 10, -4 },
{ -7517, 10, -4 },
{ 3698, 10, -4 },
{ -8, 10, -4 },
{ -15143, 10, -4 },
{ 27298, 10, -4 },
{ -22175, 10, -4 },
{ 1037, 10, -4 },
{ 9697, 10, -4 },
{ 2082, 10, -4 },
{ 11788, 10, -4 },
{ -49952, 10, -4 },
{ -35558, 10, -4 },
{ -66976, 10, -4 },
{ -1175, 10, -4 },
{ -8908, 10, -4 },
{ 10743, 10, -4 },
{ -12931, 10, -4 },
{ 10982, 10, -4 },
{ 20688, 10, -4 },
{ -36298, 10, -4 },
{ 797, 10, -4 },
{ -21435, 10, -4 },
{ 3347, 10, -3 },
{ -37462, 10, -4 },
{ 21182, 10, -4 },
{ 43176, 10, -4 },
{ -42432, 10, -4 },
{ 6347, 10, -3 },
{ -37462, 10, -4 },
{ 73176, 10, -4 },
{ 3698, 10, -4 },
{ -6483, 10, -4 },
{ -62793, 10, -4 },
{ 3347, 10, -3 },
{ -22462, 10, -4 },
{ 831, 10, -3 },
{ 43176, 10, -4 },
{ -59657, 10, -4 },
{ 4847, 10, -3 },
{ -37462, 10, -4 },
{ 24783, 10, -4 },
{ 58176, 10, -4 },
{ -52612, 10, -4 },
{ 28384, 10, -4 },
{ 8082, 10, -4 },
{ 8082, 10, -4 },
{ -14098, 10, -4 },
{ -5438, 10, -4 },
{ 17593, 10, -4 },
{ -12394, 10, -4 },
{ -21529, 10, -4 },
{ 2347, 10, -3 },
{ -4962, 10, -4 },
{ -17462, 10, -4 },
{ -8327, 10, -4 },
{ 1619, 10, -4 },
{ 17788, 10, -4 },
{ -8, 10, -4 },
{ 17788, 10, -4 },
{ 27298, 10, -4 },
{ 3698, 10, -4 },
{ 33176, 10, -4 },
{ -6008, 10, -4 },
{ -52031, 10, -4 },
{ -61976, 10, -4 },
{ -66043, 10, -4 },
{ -58612, 10, -4 },
{ 9697, 10, -4 },
{ -4534, 10, -3 },
{ 3847, 10, -3 },
{ 3847, 10, -3 },
{ -32462, 10, -4 },
{ -17462, 10, -4 },
{ 522, 10, -3 },
{ 18092, 10, -4 },
{ 48176, 10, -4 },
{ 48176, 10, -4 },
{ 4847, 10, -3 },
{ -22462, 10, -4 },
{ -51567, 10, -4 },
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{ 11911, 10, -4 },
{ 5347, 10, -3 },
{ -32462, 10, -4 },
{ 58176, 10, -4 },
{ 21693, 10, -4 },
{ 63176, 10, -4 },
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{ -61748, 10, -4 },
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{ 9052, 10, -4 },
{ -8898, 10, -4 },
{ -619, 10, -4 },
{ 22962, 10, -4 },
{ 15071, 10, -4 },
{ -16296, 10, -4 },
{ -25174, 10, -4 },
{ -26899, 10, -4 },
{ 26285, 10, -4 },
{ 237, 10, -4 },
{ -14085, 10, -4 },
{ -7037, 10, -4 },
{ -14223, 10, -4 },
{ 7607, 10, -4 },
{ 12263, 10, -4 },
{ -2726, 10, -4 },
{ -5968, 10, -4 },
{ 18758, 10, -4 },
{ 32668, 10, -4 },
{ 24776, 10, -4 },
{ 8158, 10, -4 },
{ 231, 10, -4 },
{ 35991, 10, -4 },
{ -11968, 10, -4 },
{ -8726, 10, -4 },
{ -46042, 10, -4 },
{ -58599, 10, -4 },
{ -69688, 10, -4 },
{ -71413, 10, -4 },
{ -644, 10, -2 },
{ 698, 10, -3 },
{ 3738, 10, -4 },
{ -50597, 10, -4 },
{ -43017, 10, -4 },
{ 3537, 10, -3 },
{ -11262, 10, -4 },
{ -845, 10, -4 },
{ 45076, 10, -4 },
{ -73176, 10, -4 },
{ 4991, 10, -4 },
{ -12552, 10, -4 },
{ 5157, 10, -3 },
{ -43662, 10, -4 },
{ -19362, 10, -4 },
{ -73809, 10, -4 },
{ 9995, 10, -4 },
{ 24332, 10, -4 },
{ -35009, 10, -4 },
{ 61276, 10, -4 },
{ 61276, 10, -4 },
{ -47596, 10, -4 },
{ -75502, 10, -4 },
{ 26468, 10, -4 },
{ 34448, 10, -4 },
{ -1318, 10, -4 }
},
style {
annotation {
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-up,
wedge-up,
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
},
aid1 {
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
52,
53,
54,
55,
57,
59,
60,
61,
63,
64,
66,
69,
71,
72,
74,
78,
80,
81,
84,
85,
86,
88,
89,
92,
95
},
aid2 {
77,
78,
79,
80,
81,
82,
83,
84,
87,
88,
77,
90,
79,
91,
82,
93,
83,
94,
87,
96,
10,
65,
11,
68,
13,
41,
70,
42,
43,
15,
75,
44,
76,
20,
45,
85,
86,
89,
92,
90,
91,
95,
93,
94,
96
}
}
}
}
}
},
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 { 357, 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 34
},
{
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 11
},
{
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 28
},
{
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)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-h
ydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-y
l]methoxy-hydroxy-phosphoryl]oxy-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)tetrahydr
ofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahyd
rofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahy
drofuran-2-yl]methoxy-hydroxy-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,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-hy
droxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosp
horyl]oxy-5-(5-bromo-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosph
oryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-
5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxy-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,3S,5R)-3-[[(2R,3S,
5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R<
/I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,
4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxola
n-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan
-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]met
hoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydr
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,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hy
droxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosp
horyl]oxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosph
oryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-
5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-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,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-[2,4-bis(oxidanyli
dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-ox
olan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)
pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanyl
idene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(ox
idanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphan
ium"
},
{
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)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5
-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3
-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2
-yl]methoxy-hydroxy-phosphoryl]oxy-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)tetrah
ydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetr
ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)te
trahydrofuran-2-yl]methoxy-hydroxy-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/C45H55BrN11O34P5/c46-20-14-57(45(67)52-40(20)62)3
9-13-25(91-96(76,77)81-17-28-23(11-36(85-28)53-5-1-31(47)48-41(53)63)89-93(70,
71)79-16-26-21(58)9-35(83-26)54-6-2-32(59)49-42(54)64)30(87-39)19-82-95(74,75)
90-24-12-38(56-8-4-34(61)51-44(56)66)86-29(24)18-80-94(72,73)88-22-10-37(84-27
(22)15-78-92(68)69)55-7-3-33(60)50-43(55)65/h1-8,14,21-30,35-39,58H,9-13,15-19
H2,(H10-,47,48,49,50,51,52,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,
76,77)/p+1/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,35+,36+,37+,38+,39+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GVLYPKKWBYFAQL-OBRHYHRYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -91, 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 "1528.08626"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H56BrN11O34P5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1529.8"
},
{
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(OC6CO[P+](=O)O)N7C=CC(=O)NC7=O)N8C=CC(
=O)NC8=O)N9C=C(C(=O)NC9=O)Br)N1C=CC(=NC1=O)N)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]6CO[P+](=O)O)N7C=CC(=O)NC7=O)N8C=CC(=O)NC8=O)
N9C=C(C(=O)NC9=O)Br)N1C=CC(=NC1=O)N)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 { 592, 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 "1528.08626"
}
},
count {
heavy-atom 96,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}