444188
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8.0197
8.8857
6.1831
3.7104
5.1662
7.1536
8.8857
9.7517
11.4838
8.8857
8.8857
8.5197
7.5197
7.8857
9.8857
13.2322
15.0139
4.7982
4.6328
11.4838
3.0156
2
13.2437
11.4838
2.7072
14.1498
4.705
5.3741
5.205
6.2876
7.1536
3.8257
5.296
3.7229
10.6178
10.6178
11.4838
9.7517
2.81
10.6178
12.3498
9.7517
10.6178
12.3498
2.1028
9.7238
8.8178
9.7238
8.8178
13.2437
14.1498
7.9536
7.9536
4.4828
5.8559
4.5858
6.8076
7.7642
7.3657
3.4582
4.5765
5.9127
10.0808
11.1547
12.0944
11.6958
9.7517
10.3623
9.9638
1.6006
9.731
9.2148
9.731
11.4838
13.2366
8.3488
2.1413
3.2094
9.1397
8.2657
7.4179
7.6416
14.6856
7.6416
7.4179
8.2657
7.5757
1.4757
-0.0243
4.4703
3.7076
2.0909
1.9758
0.9757
-4.5242
-2.5242
-1.0243
-3.0242
2.3418
0.6097
-0.0243
-0.0243
-8.5588
-5.5001
5.5917
7.1927
-5.5242
5.2112
6.6142
-5.4896
-7.5242
8.1953
-7.0451
3.8122
3.069
4.6782
3.4758
2.9758
5.7976
6.4522
6.7923
-4.0242
-3.0242
-4.5242
-2.5242
7.2006
-6.0242
-6.0242
-1.5243
-7.0242
-7.0242
5.6195
-5.4896
-6.0034
-7.5589
-7.0451
-7.5589
-6.0034
-5.5001
-7.5484
3.2333
2.6788
4.7106
3.8134
2.8681
3.5584
3.1412
1.8993
6.5159
-3.7142
-3.3342
-4.6319
-3.9416
-3.1442
-1.6319
-0.9416
5.2559
-4.8696
-4.2142
-8.1789
-1.9042
-4.8696
-2.7142
8.4484
8.5588
2.3418
-4.9644
-5.188
-6.0358
-7.3571
-7.0127
-7.8605
-8.0841
-0.5612
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1440
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
10
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BFC030000000000000000000000000001624000003C58B1000000000058B1FE00001E00100820000C1CE19F0637F0BFCC1710A8432773748082802D3712A001D821B874D88B78EAC0D9F19E64886F8522DBC867F0B0820E88000040001000201000008000200040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-(2,4-diketo-7,8-dimethyl-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentyl] hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IMGVNJNCCGXBHD-UYBVJOGSSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
786.16496
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H34N9O15P2+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
786.557684
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
357
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
786.16496
53
7
7
0
0
0
0
0
1
45