PC-Compounds ::= {
{
id {
id cid 71484199
},
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
},
element {
s,
s,
s,
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,
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,
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,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
26,
27,
28,
29,
30,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
50,
50,
50,
51,
51,
52,
52,
53,
54,
54,
55,
55,
56,
56,
56,
57,
57,
58,
58,
59,
60,
60,
61,
61,
63,
63,
65,
65,
67,
67,
69,
69,
70,
70,
71,
71,
74,
74,
75,
75
},
aid2 {
4,
6,
118,
5,
9,
14,
22,
10,
18,
24,
13,
17,
25,
44,
48,
45,
49,
42,
43,
52,
53,
56,
59,
50,
54,
46,
102,
47,
103,
55,
60,
51,
106,
57,
107,
58,
108,
110,
61,
116,
117,
62,
64,
66,
68,
72,
73,
76,
77,
48,
62,
63,
49,
64,
65,
53,
66,
67,
59,
68,
69,
62,
72,
112,
64,
73,
114,
66,
76,
119,
68,
77,
121,
44,
46,
78,
45,
47,
79,
55,
80,
54,
81,
48,
82,
49,
83,
84,
85,
51,
52,
86,
53,
87,
61,
88,
89,
90,
91,
92,
93,
57,
60,
94,
58,
95,
59,
96,
97,
98,
99,
100,
101,
70,
104,
71,
105,
74,
109,
75,
111,
72,
113,
73,
115,
76,
120,
77,
122
},
order {
double,
single,
single,
double,
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,
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,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 42,
above 9,
top 46,
bottom 44,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 10,
top 47,
bottom 45,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 7,
top 42,
bottom 55,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 43,
bottom 54,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 15,
top 48,
bottom 42,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 16,
top 49,
bottom 43,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 7,
top 34,
bottom 46,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 8,
top 35,
bottom 47,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 13,
top 51,
bottom 52,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 19,
top 53,
bottom 50,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 11,
top 50,
bottom 61,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 11,
top 36,
bottom 51,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 12,
top 57,
bottom 60,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 20,
top 58,
bottom 56,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 21,
top 59,
bottom 57,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 12,
top 37,
bottom 58,
below 97,
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
},
conformers {
{
x {
{ 126457, 10, -4 },
{ 181026, 10, -4 },
{ 100924, 10, -4 },
{ 125412, 10, -4 },
{ 92833, 10, -4 },
{ 172936, 10, -4 },
{ 154325, 10, -4 },
{ 92952, 10, -4 },
{ 135357, 10, -4 },
{ 98711, 10, -4 },
{ 203541, 10, -4 },
{ 61132, 10, -4 },
{ 178814, 10, -4 },
{ 115467, 10, -4 },
{ 128634, 10, -4 },
{ 77431, 10, -4 },
{ 167058, 10, -4 },
{ 86956, 10, -4 },
{ 193371, 10, -4 },
{ 83733, 10, -4 },
{ 66132, 10, -4 },
{ 124367, 10, -4 },
{ 19557, 10, -3 },
{ 84743, 10, -4 },
{ 164846, 10, -4 },
{ 163556, 10, -4 },
{ 83817, 10, -4 },
{ 204586, 10, -4 },
{ 43179, 10, -4 },
{ 146235, 10, -4 },
{ 49176, 10, -4 },
{ 239227, 10, -4 },
{ 2, 10, 0 },
{ 146235, 10, -4 },
{ 75157, 10, -4 },
{ 213246, 10, -4 },
{ 48532, 10, -4 },
{ 154895, 10, -4 },
{ 66497, 10, -4 },
{ 221906, 10, -4 },
{ 3159, 10, -3 },
{ 141235, 10, -4 },
{ 94644, 10, -4 },
{ 151235, 10, -4 },
{ 99644, 10, -4 },
{ 138145, 10, -4 },
{ 84862, 10, -4 },
{ 146235, 10, -4 },
{ 83817, 10, -4 },
{ 188759, 10, -4 },
{ 19545, 10, -3 },
{ 193759, 10, -4 },
{ 204586, 10, -4 },
{ 109589, 10, -4 },
{ 157113, 10, -4 },
{ 71132, 10, -4 },
{ 74223, 10, -4 },
{ 66132, 10, -4 },
{ 58042, 10, -4 },
{ 7701, 10, -3 },
{ 189692, 10, -4 },
{ 154895, 10, -4 },
{ 137575, 10, -4 },
{ 75157, 10, -4 },
{ 66497, 10, -4 },
{ 213246, 10, -4 },
{ 221906, 10, -4 },
{ 411, 10, -2 },
{ 46453, 10, -4 },
{ 137575, 10, -4 },
{ 57836, 10, -4 },
{ 146235, 10, -4 },
{ 57836, 10, -4 },
{ 230567, 10, -4 },
{ 36942, 10, -4 },
{ 230567, 10, -4 },
{ 29511, 10, -4 },
{ 135112, 10, -4 },
{ 100835, 10, -4 },
{ 157359, 10, -4 },
{ 101866, 10, -4 },
{ 137175, 10, -4 },
{ 86467, 10, -4 },
{ 140711, 10, -4 },
{ 78617, 10, -4 },
{ 185382, 10, -4 },
{ 189462, 10, -4 },
{ 197661, 10, -4 },
{ 204261, 10, -4 },
{ 10788, 10, -3 },
{ 115162, 10, -4 },
{ 151541, 10, -4 },
{ 158822, 10, -4 },
{ 68318, 10, -4 },
{ 78607, 10, -4 },
{ 71657, 10, -4 },
{ 53658, 10, -4 },
{ 71438, 10, -4 },
{ 78719, 10, -4 },
{ 185385, 10, -4 },
{ 184552, 10, -4 },
{ 124027, 10, -4 },
{ 71534, 10, -4 },
{ 132206, 10, -4 },
{ 66497, 10, -4 },
{ 187475, 10, -4 },
{ 85022, 10, -4 },
{ 60763, 10, -4 },
{ 221906, 10, -4 },
{ 129383, 10, -4 },
{ 5106, 10, -3 },
{ 160265, 10, -4 },
{ 132206, 10, -4 },
{ 66497, 10, -4 },
{ 52467, 10, -4 },
{ 193048, 10, -4 },
{ 79079, 10, -4 },
{ 180378, 10, -4 },
{ 221906, 10, -4 },
{ 235936, 10, -4 },
{ 26982, 10, -4 },
{ 35653, 10, -4 }
},
y {
{ 54, 10, -3 },
{ -11618, 10, -4 },
{ 16359, 10, -4 },
{ -9405, 10, -4 },
{ 10481, 10, -4 },
{ -17496, 10, -4 },
{ 715, 10, -3 },
{ -22836, 10, -4 },
{ -10451, 10, -4 },
{ 2391, 10, -4 },
{ -17959, 10, -4 },
{ 25616, 10, -4 },
{ -25586, 10, -4 },
{ -836, 10, -3 },
{ 1024, 10, -3 },
{ -2132, 10, -4 },
{ -9405, 10, -4 },
{ 18571, 10, -4 },
{ -41753, 10, -4 },
{ 38217, 10, -4 },
{ 51004, 10, -4 },
{ -1935, 10, -3 },
{ 1346, 10, -4 },
{ 4603, 10, -4 },
{ -23373, 10, -4 },
{ 23028, 10, -4 },
{ -38769, 10, -4 },
{ -47904, 10, -4 },
{ 21744, 10, -4 },
{ 53028, 10, -4 },
{ -38769, 10, -4 },
{ -47904, 10, -4 },
{ 47487, 10, -4 },
{ 23028, 10, -4 },
{ -23769, 10, -4 },
{ -32904, 10, -4 },
{ 38217, 10, -4 },
{ 38028, 10, -4 },
{ -38769, 10, -4 },
{ -47904, 10, -4 },
{ 34616, 10, -4 },
{ -236, 10, -3 },
{ -6745, 10, -4 },
{ -236, 10, -3 },
{ -15405, 10, -4 },
{ 715, 10, -3 },
{ -8824, 10, -4 },
{ 13028, 10, -4 },
{ -18769, 10, -4 },
{ -2454, 10, -3 },
{ -31972, 10, -4 },
{ -1588, 10, -3 },
{ -27904, 10, -4 },
{ -1645, 10, -3 },
{ -10451, 10, -4 },
{ 25616, 10, -4 },
{ 35127, 10, -4 },
{ 41004, 10, -4 },
{ 35127, 10, -4 },
{ 17526, 10, -4 },
{ -6745, 10, -4 },
{ 28028, 10, -4 },
{ 28028, 10, -4 },
{ -33769, 10, -4 },
{ -18769, 10, -4 },
{ -42904, 10, -4 },
{ -27904, 10, -4 },
{ 31526, 10, -4 },
{ 47998, 10, -4 },
{ 38028, 10, -4 },
{ -23769, 10, -4 },
{ 43028, 10, -4 },
{ -33769, 10, -4 },
{ -32904, 10, -4 },
{ 51088, 10, -4 },
{ -42904, 10, -4 },
{ 44397, 10, -4 },
{ -1391, 10, -4 },
{ -642, 10, -3 },
{ -1391, 10, -4 },
{ -21193, 10, -4 },
{ 13274, 10, -4 },
{ -2835, 10, -4 },
{ 15843, 10, -4 },
{ -15392, 10, -4 },
{ -19341, 10, -4 },
{ -33576, 10, -4 },
{ -11062, 10, -4 },
{ -34096, 10, -4 },
{ -2241, 10, -3 },
{ -19168, 10, -4 },
{ -13168, 10, -4 },
{ -1641, 10, -3 },
{ 20092, 10, -4 },
{ 30742, 10, -4 },
{ 43819, 10, -4 },
{ 30742, 10, -4 },
{ 14808, 10, -4 },
{ 11566, 10, -4 },
{ -2285, 10, -4 },
{ -10212, 10, -4 },
{ 6092, 10, -4 },
{ -4048, 10, -4 },
{ 24928, 10, -4 },
{ -12569, 10, -4 },
{ -43669, 10, -4 },
{ 44281, 10, -4 },
{ 54104, 10, -4 },
{ -21704, 10, -4 },
{ -22995, 10, -4 },
{ 52147, 10, -4 },
{ 41128, 10, -4 },
{ 41128, 10, -4 },
{ -44969, 10, -4 },
{ -20669, 10, -4 },
{ 701, 10, -3 },
{ 7125, 10, -4 },
{ -5452, 10, -4 },
{ -54104, 10, -4 },
{ -29804, 10, -4 },
{ 30467, 10, -4 },
{ 57153, 10, -4 }
},
style {
annotation {
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-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
56,
57,
58,
59,
63,
65,
67,
69,
70,
71,
74,
75
},
aid2 {
62,
63,
64,
65,
66,
67,
68,
69,
62,
72,
64,
73,
66,
76,
68,
77,
9,
10,
55,
54,
15,
16,
34,
35,
13,
19,
61,
36,
60,
20,
21,
37,
70,
71,
74,
75,
72,
73,
76,
77
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 269, 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 30
},
{
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 20
},
{
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 '00000371F07FFE036000000000000000000000000001224489002040
81000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-
1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4
-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulf
anyl-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphin
othioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]
oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimid
inyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4
-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy-mercaptophosp
horyl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-
hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxy-2-oxola
nyl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,
3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxyme
thyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hy
droxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioy
l]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-
1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4
-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosp
horyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-
hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2
-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylide
ne)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]
-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)
-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3
-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidany
l-phosphinothioyl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione"
},
{
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 "1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin
-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2
,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-mercapt
o-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophospho
ryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxyme
thyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H45N8O27P3S3/c45-9-13-26(23(52)30(65-13)42-6-2
-18(47)38-34(42)56)69-73(60,76)63-11-15-28(25(54)32(67-15)44-8-4-20(49)40-36(4
4)58)71-74(61,77)64-12-16-27(24(53)31(68-16)43-7-3-19(48)39-35(43)57)70-72(59,
75)62-10-14-21(50)22(51)29(66-14)41-5-1-17(46)37-33(41)55/h1-8,13-16,21-32,45,
50-54H,9-12H2,(H,59,75)(H,60,76)(H,61,77)(H,37,46,55)(H,38,47,56)(H,39,48,57)(
H,40,49,58)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,7
2?,73?,74?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RDPYLYQCCATJQN-ZZHFTWJRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -73, 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 "1210.0769127"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H45N8O27P3S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1210.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=S)(O)OC3C(OC(C3O)N4C=CC(=
O)NC4=O)COP(=S)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(OC7C(OC(C7O)N8C=CC(=O)NC
8=O)CO)S)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=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O[
C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=S)(O)O[C@@H]5[C@H](O[C@H]([C@
@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=O)NC8=O)CO
)S)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 { 534, 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 "1210.0769127"
}
},
count {
heavy-atom 77,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}