53244711
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255
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8.3434
10.6894
10.6932
9.2957
8.6192
8.6192
6.8069
6.8069
5.9409
4.9718
9.8814
8.9298
9.8832
8.9326
8.6253
7.673
9.2028
7.673
6.8069
5.9409
5.9409
5.0749
5.9409
4
3.5
4.1671
3.5
2.5
2.5
2
10.4343
8.3173
9.7872
8.3204
8.2444
8.0773
11.2563
11.2591
9.8228
9.1051
5.7288
5.3303
7.3439
6.153
6.5515
5.404
5.4333
4.0392
3.81
2.19
2.19
1.38
2.7688
1.677
3.8526
5.2704
1.0083
-0.6012
1.2035
-1.7964
-0.2964
-4.7852
2.2662
1.9588
3.2662
3.5768
4.5284
0.7036
0.2036
-0.2964
-0.7964
-2.2964
-3.2964
-3.7964
0.7036
-4.9944
-4.1284
-3.3913
-5.8604
-4.1284
-5.8604
-4.9944
2.5467
1.8629
3.8787
3.6749
5.0176
4.2383
1.9282
3.5994
0.2036
5.8604
-1.7138
-2.4041
-2.1064
-3.8791
-3.1888
1.0136
-5.1992
-2.7847
-6.3973
-3.5914
-6.3973
-4.9944
8
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5
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5
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2
5
3
15
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26
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
588
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
5
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F0635F0FFCD9600A0032663640082802D3112A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0820E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]-9-purinyl]oxolane-3,4-diol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-[6-[2-(1H-indol-2-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/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-24-15-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-17,20,25,27-29H,5-6,8H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BWURXSTZXPDZIH-WVSUBDOOSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
410.170253
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H22N6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
410.42648
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C=C(N2)CCNC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C=C(N2)CCNC3=NC=NC4=C3N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
141
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
410.170253
30
4
4
0
0
0
0
0
1
3