4984
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1
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39
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26
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48
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58
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33
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1
1
1
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2
1
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1
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1
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1
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2
1
1
1
1
1
1
13
7
14
15
35
3
1
14
2
13
16
36
3
1
15
1
13
17
37
3
1
16
1
6
14
38
3
1
21
10
19
23
44
3
1
1
3
1
2
3
4
5
6
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63
4.4026
6.7485
3.7066
5.7366
10.5968
4.6783
6.7523
4.6783
2.866
8.3724
2.866
2
5.9422
5.9405
4.9917
4.9889
4.6844
3.732
6.6495
5.2619
7.4595
3.732
7.3567
2.866
8.1667
2
8.0639
9.0796
2
3.732
8.874
9.8896
9.7868
10.494
6.4942
6.4934
4.3795
5.4266
7.3182
5.2985
4.7071
7.3154
5.8819
7.9617
3.516
7.0859
6.7604
8.4361
8.8746
1.4631
7.498
9.1433
1.69
1.4631
3.422
4.269
4.042
2.31
8.8102
10.4556
11.1107
10.4303
9.8773
-0.9672
-2.0591
1.002
1.5195
5.0378
-2.7278
0.1165
-4.3372
-2.5325
1.2893
-5.5325
-4.0325
-0.4699
-1.4699
-0.1592
-1.7773
0.7924
-3.0325
1.1112
-3.5325
1.6976
-4.0325
2.6923
-4.5325
3.2787
-3.0325
4.2734
2.8703
-6.0325
-6.0325
4.8598
3.4567
4.4514
6.0325
-0.7523
-1.1894
-0.0612
-2.2164
-0.1367
0.8776
1.4119
-1.8079
-3.5325
2.0611
1.592
3.25
2.5224
0.6725
1.6528
-2.7225
4.5265
2.2536
-5.4956
-6.3425
-6.5694
-6.3425
-5.4956
-6.5694
5.4765
3.2036
6.0963
6.6492
5.9688
8
8
8
8
8
8
8
8
3
3
3
3
8
3
8
8
8
8
8
8
8
6
6
8
8
9
9
12
12
13
14
15
16
18
21
22
25
25
27
28
31
32
18
20
20
22
18
26
24
26
7
2
17
6
22
10
24
27
28
31
32
33
33
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
680
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
10
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
00000371E07BB8000000000000000000000000000001624000003C400000000000005801FC00001E00100800000C3CE19F0637F6BFCC1600A8032773740082882D3130A009D8A1AE5C988F7E32C4F95B9F74282FD613DBA827F8F8A28E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-N-[5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-azanyl-N-[5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RXWNCPJZOCPEPQ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
471.223017
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H29N7O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
471.50956
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
161
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
471.223017
34
5
0
5
0
0
0
0
1
2