46876435
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9.6389
11.9849
11.9886
10.5911
9.9146
9.9146
8.1024
4.7954
8.1024
7.2364
11.1769
10.2253
11.1786
10.2281
9.9207
8.9684
10.4982
8.9684
8.1024
6.3703
7.2364
7.2364
6.2673
5.2888
5.4625
3.8013
7.2364
6.9351
4.9781
3.3977
6.6244
5.646
3.9883
2.4036
3.5847
2
2.5906
11.7298
10.6629
11.0827
9.6159
9.5398
9.3728
12.5517
12.5546
11.1182
10.4006
7.4484
7.8469
7.0243
6.6258
8.6393
5.3347
3.1992
3.8424
6.6994
7.5418
4.3714
7.0385
5.4533
4.6047
2.0374
3.9509
1.3836
2.3404
3.1817
2.0899
4.2655
5.6833
1.4212
-0.1883
1.6165
-3.7154
-1.3835
0.1165
2.6791
2.3717
3.6791
3.9897
4.9413
1.1165
0.6165
0.1165
-0.3835
-3.3835
-2.8835
-1.8835
-4.3723
-4.5785
-2.9784
-3.6075
1.1165
-5.1166
-5.529
-2.6925
-6.0671
-6.2733
-1.8856
-2.5846
-0.9706
-1.6696
-0.8626
2.9596
1.9326
4.2916
4.0878
5.4306
4.6512
2.3411
4.0123
0.6165
6.2733
-3.4662
-2.7759
-1.3009
-1.9912
-1.6935
-2.3718
-3.7554
-4.2261
1.4265
-4.9887
-5.6569
-6.5286
-6.8626
-1.9525
-3.0849
-0.4703
-1.6027
-0.2954
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0
Compound
Canonicalized
5
2010.09.10
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
744
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB800000000000000000000000000000162C480003C608000000000005801FE00001E00100800000C1CE19F063DF0FFCC1600A0033667640082802D3112A009D8A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)-3-indolyl]ethylamino]-9-purinyl]oxolane-3,4-diol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-3,4-diol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H28N6O4/c34-14-21-23(35)24(36)27(37-21)33-16-31-22-25(29-15-30-26(22)33)28-11-10-18-13-32(12-17-6-2-1-3-7-17)20-9-5-4-8-19(18)20/h1-9,13,15-16,21,23-24,27,34-36H,10-12,14H2,(H,28,29,30)/t21-,23-,24-,27?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
LTOYUYRDECAFNR-XZSCCTSWSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
500.217203
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H28N6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
500.54902
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=NC=NC5=C4N=CN5C6C(C(C(O6)CO)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=NC=NC5=C4N=CN5C6[C@@H]([C@@H]([C@H](O6)CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
131
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
500.217203
37
4
3
1
0
0
0
0
1
3