70679354
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7.6651
5.9405
6.7523
3.4026
4.6844
8.578
8.0734
7.2568
4.6783
4.6783
2.866
2
12.0569
2.866
4.4026
4.9889
4.9917
5.9422
3.732
5.2619
3.732
2.866
9.388
10.3008
11.1109
12.0555
12.6433
2
11.1117
12.4622
13.6378
13.4568
14.0445
4.1201
5.4266
5.4309
5.8463
3.0935
5.1
5.8819
9.9532
10.7461
9.7356
8.9428
1.4631
10.6101
7.7099
12.2475
12.0978
2.3291
3.403
14.0022
13.7089
14.6611
1.6512
0.4732
2.0596
0.9776
2.7354
1.2429
2.5641
0.7384
-0.7847
-2.3942
-0.5894
-2.0894
3.3095
-3.5894
0.9758
0.1658
1.7838
1.4732
-1.0894
-1.5894
-2.0894
-2.5894
1.8293
1.421
2.0074
1.6977
2.5067
-1.0894
3.0015
0.7842
2.4022
0.6797
1.4887
0.4239
-0.2734
2.2215
2.0857
1.515
3.1955
-1.5894
0.9076
0.9895
2.3427
2.2608
-0.7794
3.3659
3.0663
3.8994
0.2826
-3.8994
-3.8994
2.9038
0.1133
1.4239
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
739
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB802000000000000000000000000000162C480003C400000000000005801FE00001E00100820000C1CF19F073DF8FFCD9710A0433667648082802D3112A009D9A03874989B78E2C0D9D19E64086FD003DFC827F0D0E30E80000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H21N6O7P/c20-16-13-17(23-8-22-16)25(9-24-13)18-14(26)15(27)19(31-18)32-33(28,29)30-6-5-10-7-21-12-4-2-1-3-11(10)12/h1-4,7-9,14-15,18-19,21,26-27H,5-6H2,(H,28,29)(H2,20,22,23)/t14-,15-,18-,19+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OLRAQXYDQRFQTA-RGCFKVTRSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
476.120934
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H21N6O7P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
476.379802
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)CCOP(=O)(O)OC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)CCOP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
191
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
476.120934
33
4
4
0
0
0
0
0
1
3