172915
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255
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6.8909
5.0298
3.133
2.4608
6.3031
2.4888
5.9529
7.4787
7.6999
6.0819
4.2208
3.3548
4.2208
3.7208
3.4118
4.7208
4.2208
5.3086
5.0868
3.3548
5.0868
4.2208
3.1085
2.9734
5.3332
3.6684
4.7514
5.4795
3.3852
2
5.6238
6.4898
3.6839
4.7578
8.0953
7.6351
-3.2767
-0.8121
-2.5722
-0.5031
-2.4676
0.7757
2.7757
-4.0857
-2.6889
-3.8644
0.7757
2.2757
3.7757
-1.7632
-0.8121
-1.7632
-0.2243
-2.5722
1.2757
1.2757
2.2757
2.7757
-1.6662
-1.2505
-1.6662
0.0572
-2.844
-3.1682
-3.1386
-0.9179
0.9657
2.4657
4.0857
4.0857
-4.0209
-2.0723
8
8
8
8
5
5
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8
8
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4
18
11
21
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
573
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003400710A840026674848000010000000000000800108310020080000E4000070602130000F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4R,5R)-5-(4-azanyl-5-oxidanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
QONOHPMEMVHOPP-UAKXSSHOSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
339.046766
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C9H14N3O9P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
339.195922
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
195
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
339.046766
22
4
4
0
0
0
0
0
1
6