122280
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5.9134
5.2686
7.6146
7.6183
6.2208
3.732
5.6061
6.865
2
4.9618
5.5443
3.732
5.5443
2.866
6.8066
5.855
6.8083
5.8578
5.5504
4.5981
6.1279
4.5981
3.732
2.866
7.3595
6.455
7.3602
5.2456
5.1695
5.0025
8.1814
8.1843
6.7479
3.732
2.3291
6.0217
6.995
3.3034
-0.1498
-1.2416
0.934
2.3518
-4.715
4.255
3.6108
-1.715
2.996
-1.9103
-1.715
-3.5198
-3.215
-0.6524
-0.9598
0.3476
0.6582
1.6098
-2.215
-2.715
-3.215
-3.715
-2.215
-0.3719
-1.5619
0.0652
0.7563
2.0991
1.3197
-0.9904
0.6808
-2.715
-1.095
-3.525
4.715
4.217
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
585
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073BC020000000000000000000000000001624000002C0000000000000058018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0015001A8544083580A40C8201E40880F0522D30060F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R)-5-[2,6-bis(oxidanylidene)-3H-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R)-5-(2,6-diketo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DCTLYFZHFGENCW-LZGMGDPASA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
364.042015
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C10H13N4O9P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
364.205382
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
193
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
364.042015
24
4
3
1
0
0
0
0
1
9