643976
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255
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3.31
4.176
5.9081
3.31
3.31
7.6565
9.4382
3.31
2.31
4.31
5.9081
5.9081
7.668
8.5741
5.042
5.042
5.9081
4.176
5.042
6.7741
5.042
4.176
4.1481
6.7741
3.242
4.1481
3.242
7.668
2.3779
2.3779
8.5741
5.042
5.042
6.5187
6.1201
4.176
4.7866
4.3881
4.1553
3.6391
4.1553
5.9081
2.7731
2.69
1.8422
2.0659
2.0659
1.8422
2.69
9.1098
2.7731
2
3.6123
-0.8877
1.1123
0.6123
2.6123
-4.9223
-1.8636
4.6123
3.6123
3.6123
-1.8877
-3.8877
-1.853
-3.4085
-0.3877
0.6123
-0.8877
1.1123
-2.3877
-2.3877
-3.3877
2.1123
-1.853
-3.3877
-2.3669
-3.9224
-3.4085
-3.9224
-1.8636
-3.9118
-2.3669
-1.0077
1.2323
-0.9954
-0.3051
0.4923
2.0046
2.6949
-1.2331
-0.5777
-4.5423
1.7323
0.9223
-1.3278
-1.5515
-2.3993
-3.3761
-4.2239
-4.4476
-3.7206
4.9223
3.0754
8
8
8
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5
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11
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
844
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BBC02000000000000000000000000000000000000304080000000000000810000001E00100820000C1CE1980633C083C00310A843277274808200012102000188012874888B702AC0D991946008678522D9C807F090820E88000040001000201000008000200040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
FVTCRASFADXXNN-SCRDCRAPSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
456.104615
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H21N4O9P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
456.343802
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
202
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
456.104615
31
3
3
0
0
0
0
0
1
3