493570
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3.7981
5.5301
2.932
2.932
7.2785
9.0602
5.5301
5.5301
7.2901
8.1962
4.6641
5.5301
4.6641
3.7981
4.6641
6.3961
4.6641
3.7702
6.3961
3.7981
2.8641
3.7702
2.8641
7.2901
2
2
8.1962
4.6641
6.1407
5.7422
4.6641
3.7981
3.7773
4.4087
4.0101
3.7773
3.2611
5.5301
2.3951
2.3121
1.4643
1.6879
1.6879
1.4643
2.3121
8.7319
2.932
-0.0427
1.9573
1.4573
3.4573
-4.0773
-1.0186
-1.0427
-3.0427
-1.008
-2.5635
0.4573
-0.0427
1.4573
1.9573
-1.5427
-1.5427
-2.5427
-1.008
-2.5427
2.9573
-1.5219
-3.0774
-2.5635
-3.0774
-1.0186
-3.0668
-1.5219
-0.1627
-0.1504
0.5399
2.0773
1.3373
-0.3881
2.8496
3.5399
-3.6973
0.2673
2.5773
1.7673
-0.4828
-0.7065
-1.5543
-2.5311
-3.3789
-3.6026
-2.8756
4.0773
8
8
8
8
8
8
8
8
6
5
6
8
8
8
8
8
8
8
7
7
8
8
9
9
10
10
11
13
14
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22
15
16
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27
24
27
1
2
3
17
18
22
21
24
23
23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
680
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C1CE1980633C083C00200A803277274008200012102000188012874888B702AC0D991946008678522D9C807F090820E88000040001000201000008000200040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]benzo[g]pteridine-2,4-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-quinone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AUNGANRZJHBGPY-SCRDCRAPSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
376.138284
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H20N4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
376.3639
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
155
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
376.138284
27
3
3
0
0
0
0
0
1
3