44420925
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10.7314
13.0812
13.0774
7.4629
11.0072
11.0072
9.1949
8.3289
9.1949
3.7899
12.2712
11.3206
12.2694
11.3178
11.0133
10.061
10.0355
11.5908
10.061
9.1949
8.3289
5.7308
4.8648
6.5968
3.957
3.2892
4.7617
3.6464
2.3107
2.6678
2
12.8231
10.7084
12.1714
11.7555
11.6274
11.036
13.0174
13.6443
10.1654
9.4292
9.9055
12.2108
6.1293
5.3323
6.1983
6.9954
8.658
9.7319
5.2232
3.5397
4.0604
1.8966
2.4752
1.3933
1.453
2.5368
0.3612
-0.1122
-0.3075
-1.917
-0.1122
-1.6122
-3.1122
-1.8102
1.9504
2.261
0.9504
0.643
3.2126
-0.6122
3.4222
-1.1122
-1.6122
-2.1122
-0.6122
-0.1122
-0.6122
-0.6122
-0.2071
-0.9514
-1.601
0.7434
-0.7452
0.9496
0.2053
1.668
2.3591
0.3382
0.2038
3.2979
3.8322
3.1535
0.6124
4.0285
3.5522
2.816
-1.1122
0.3627
0.3627
-1.0872
-1.0872
-3.4222
-3.4222
-2.015
-2.3774
1.2049
-1.2067
1.5389
0.3332
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
616
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063FF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086FD003DBC827B0D0E30E80000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyl-tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]-9-purinyl]-5-ethyloxolane-3,4-diol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyloxolane-3,4-diol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-[6-azanyl-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyl-oxolane-3,4-diol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-ethyl-tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H24N6O4/c1-2-14-16(28)17(29)20(31-14)27-10-24-15-18(22)25-21(26-19(15)27)30-8-7-11-9-23-13-6-4-3-5-12(11)13/h3-6,9-10,14,16-17,20,23,28-29H,2,7-8H2,1H3,(H2,22,25,26)/t14-,16-,17-,20-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
USRXNKLXHDLOMQ-WVSUBDOOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
424.185903
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H24N6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
424.45306
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)OCCC4=CNC5=CC=CC=C54)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3N)OCCC4=CNC5=CC=CC=C54)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
144
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
424.185903
31
4
4
0
0
0
0
0
1
3