67923067
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10.7314
13.0774
13.0812
11.6837
11.0072
11.0072
9.1949
7.4629
8.3289
9.1949
3.7899
12.2694
11.3178
12.2712
11.3206
11.0133
10.061
11.5908
10.061
9.1949
8.3289
5.7308
6.5968
4.8648
3.957
3.2892
4.7617
3.6464
2.3107
2.6678
2
12.1714
11.7555
12.8231
10.7084
10.6324
10.4653
13.6443
13.6471
12.2108
11.4931
6.1293
5.3323
6.1983
6.9954
7.4629
5.2232
8.658
9.7319
3.5397
4.0604
1.8966
2.4752
1.3933
0.8919
-0.2
1.9756
3.3934
-0.8687
-2.4782
-0.6734
-0.6734
-2.1734
-3.6734
-2.3714
0.3892
0.0818
1.3892
1.6999
2.6514
-1.1734
-1.6734
-2.1734
-2.6734
-1.1734
-0.6734
-1.1734
-1.1734
-0.7683
-1.5126
-2.1622
0.1822
-1.3064
0.3884
-0.3559
-0.223
-0.3573
1.1068
1.7979
3.1407
2.3613
0.0512
1.7224
-1.6734
3.9834
-0.1985
-0.1985
-1.6484
-1.6484
-0.0534
-2.5762
-3.9834
-3.9834
-2.9386
0.6437
-1.7679
0.9778
-0.228
8
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3
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3
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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
618
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-azanyl-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H23N7O4/c21-17-14-18(27(9-24-14)19-16(30)15(29)13(8-28)31-19)26-20(25-17)22-6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,23,28-30H,5-6,8H2,(H3,21,22,25,26)/t13-,15?,16?,19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LGIKGJSUINMKCW-BECUHMJXSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
425.181152
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H23N7O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
425.44112
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)CCNC3=NC4=C(C(=N3)N)N=CN4C5C(C(C(O5)CO)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C2C(=C1)C(=CN2)CCNC3=NC4=C(C(=N3)N)N=CN4[C@H]5C(C([C@H](O5)CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
167
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
425.181152
31
4
2
2
0
0
0
0
1
9