643975
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255
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10.1117
10.9777
7.4661
6.8902
9.0183
9.2457
10.9777
11.8438
13.5758
10.9777
10.6117
10.9777
9.6117
9.9777
11.9777
15.3242
17.1059
5.8025
4.3333
5.2407
13.5758
3.5179
2.5022
13.5758
15.3358
16.2418
7.297
8.2751
6.797
8.3797
9.2457
5.1379
5.3062
4.2251
12.7098
12.7098
13.5758
11.8438
3.4151
12.7098
11.8438
14.4418
4.4307
12.7098
11.8158
14.4418
10.9098
11.8158
10.9098
15.3358
10.0457
10.0457
16.2418
6.6778
8.854
6.5748
8.3472
9.8563
9.4577
7.2547
8.8894
5.5593
12.7098
13.2467
14.1864
13.7879
11.3068
12.4543
12.0558
4.4944
11.823
11.3068
13.5758
11.823
2
2.4385
11.2317
10.4408
10.3578
9.51
9.7336
9.7336
9.51
10.3578
16.7776
9.6677
2.7085
1.2085
4.3018
6.8245
6.3722
3.2085
2.2085
-3.2915
-1.2915
0.2085
3.5745
-1.7915
1.8425
1.2085
1.2085
-7.3261
-4.2673
4.9404
4.2832
6.6744
-4.2915
6.8525
5.4495
-6.2915
-4.2568
-5.8123
5.911
5.703
5.0449
4.7085
4.2085
5.6797
4.0791
5.2714
-2.7915
-1.7915
-3.2915
-1.2915
5.8578
-4.7915
-0.2915
-4.7915
7.2608
-5.7915
-4.2568
-5.7915
-4.7707
-6.3262
-5.8123
-6.3262
-4.2673
-6.3156
-4.7707
5.9434
5.4808
4.4661
4.0894
4.1008
4.7911
7.3261
6.9786
3.5131
-3.4115
-2.1015
-3.3992
-2.7089
-0.9815
-0.3991
0.2911
7.8775
-3.6369
-2.9815
-0.6715
-6.9461
5.813
4.8328
3.5745
-1.4815
-3.7316
-3.9553
-4.8031
-5.7799
-6.6277
-6.8514
-6.1244
0.6716
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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
1560
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
9
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
00000371F07BFC030000000000000000000000000001624000003C408100000000005881FC00001E00100820000C1CE19F0637F0BFCC1710A8432773748082802D3112A001D8212874988B782AC0D9D19E64086F8522DBC827F0B0820E88000040001000201000008000200040000000000000
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-benzo[g]pteridin-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-10-benzo[g]pteridinyl)-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-dioxobenzo[g]pteridin-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)benzo[g]pteridin-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-benzo[g]pteridin-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,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VWWQXMAJTJZDQX-UYBVJOGSSA-N
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
785.157135
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H33N9O15P2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
785.549744
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)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(C3=NC(=O)NC(=O)C3=N2)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
356
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
785.157135
53
7
7
0
0
0
0
0
1
9