57496913
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8.4752
5.9405
3.4026
4.6844
7.6651
9.2852
9.0615
7.8888
10.3008
4.6783
4.6783
2.866
2
2.866
13.677
10.9053
4.4026
4.9917
4.9889
5.9422
6.7523
3.732
5.2619
3.732
2.866
11.9209
11.0081
12.7309
2
13.6756
10.198
14.2633
12.7318
14.0823
15.2579
15.0768
15.6646
4.1201
5.4309
5.4266
6.4942
7.0999
6.307
3.0935
5.1
5.8819
11.5733
12.3662
10.4421
1.4631
12.2302
13.8675
8.8084
2.3291
3.403
13.7179
10.3393
11.4075
15.6223
15.329
16.2812
1.6512
-0.1132
0.3912
2.149
1.0649
2.2376
0.8412
2.4613
0.8346
-1.3711
-2.9806
-1.1758
-2.6758
-4.1758
3.8958
3.4104
0.3895
1.1974
-0.4206
0.8868
1.4732
-1.6758
-2.1758
-2.6758
-3.1758
2.0074
2.4157
2.5938
-1.6758
2.2841
1.8293
3.0931
3.5878
1.3706
2.9886
1.266
2.0751
-0.1625
1.6351
-0.8597
0.6044
1.9866
1.9046
0.9287
2.6091
-2.1758
1.494
1.5759
2.6688
-1.3658
3.9523
4.4858
0.2752
-4.4858
-4.4858
0.869
3.6636
3.774
3.4902
0.6996
2.0103
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
875
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BBC02000000000000000000000000000162C480003C400000000000005801FE00001E00100820000C3CE19F063DF8FFCD9710A84336F76C8082802D3112A009D9A1B874988B78F2C0D9D19E64086F9002DBC827F8F9F28E80000000000200000000000000040000000000000000
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]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] ester
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]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
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]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-3-(1H-indol-3-yl)propanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-amino-3-(1H-indol-3-yl)propionic acid [[(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14-,16-,17+,20+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IFQVDHDRFCKAAW-UTLOCHQNSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
533.142397
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H24N7O8P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
533.431122
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)OP(=O)(O)OC[C@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
234
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
533.142397
37
5
5
0
0
0
0
0
1
3