58220127
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255
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10.0555
6.8909
8.4732
13.2256
5.0298
10.9655
3.133
2.4608
12.7256
10.6433
6.3031
9.4677
7.4787
13.9505
2.4888
7.6999
10.8645
9.2465
6.0819
17.3389
4.2208
8.5778
8.3687
4.2208
14.4857
15.6447
3.3548
11.9166
3.7208
12.7256
3.4118
12.2256
4.7208
13.5346
4.2208
11.6378
5.3086
14.6936
3.3548
15.2288
5.0868
16.1799
5.0868
16.3878
4.2208
11.3156
2.8813
13.278
3.3148
5.3332
12.5071
13.973
3.6684
12.1951
11.4669
4.7514
5.4795
10.8366
3.3852
12.1887
2
15.0999
5.6238
15.7736
2.8179
16.6406
5.6238
10.7997
7.6351
8.0762
-1.8971
-0.4881
-1.1926
-3.4106
1.9765
-4.6706
0.2164
2.2855
-5.9494
-2.7061
0.3209
-1.088
-1.2971
-6.3179
3.5643
0.0997
-1.3093
-2.4848
-1.0759
-5.5977
6.5643
-2.1871
-0.1981
3.5643
-4.6706
-5.9578
5.0643
-4.3616
1.0254
-4.9494
1.9765
-3.4106
1.0254
-4.3616
2.5643
-2.6016
0.2164
-5.6488
4.0643
-4.0015
4.0643
-4.3105
5.0643
-5.2887
5.5643
-3.7606
1.1584
-5.2309
2.5888
1.1224
-2.8582
-3.9232
2.8457
-2.3298
-2.0056
-0.0554
-0.3796
-5.2771
-0.35
-6.2594
1.8706
-3.3951
3.7543
-6.5643
5.3743
-3.8957
5.3743
-0.6927
0.7163
-2.5515
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1320
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
20
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2S,4R,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2S,4R,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2S,4R,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[(2R,4S,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H25N4O20P3/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,19,23,29)(H,20,24,30)/t7-,8+,11?,12?,13+,14-,15-,16+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JPNWHMPVXHYIKN-ZOMPXNFRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
710.027499
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H25N4O20P3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
710.327186
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CN(C(=O)NC1=O)[C@H]2[C@H](C([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3C([C@H]([C@H](O3)N4C=CC(=O)NC4=O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
347
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
710.027499
45
8
6
2
0
0
0
0
1
6