449093
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29
8
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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29
8
9
19
7
14
21
9
16
11
14
11
16
9
11
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18
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13
15
22
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28
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
2
1
1
1
2
1
1
1
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1
1
1
1
1
1
10
8
20
12
15
13
2
1
1
5
255
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2
4.5981
6.4103
3.732
6.4103
4.5981
5.4641
3.732
4.5981
3.732
5.4641
2.866
2.866
6.9939
2
3.732
3.1215
3.52
5.135
4.269
6.6029
3.4766
3.0781
7.6139
1.69
1.4631
2.31
3.1951
2
2.94
-0.56
-1.7553
-2.06
-3.3647
-3.56
-2.06
-0.06
-1.56
0.94
-3.06
1.44
2.44
-2.56
0.94
-3.06
0.0477
-0.6426
-0.25
1.25
-1.166
2.3323
3.0226
-2.56
1.4769
0.63
0.4031
-3.37
3.56
8
8
8
8
8
8
8
8
8
8
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14
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11
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
258
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073A0000000000000000000000000000001600000002C000000000000005801F800001E00100800000C08E1970607F0BEC99200A0032663640080802D9110A00159A0285410805C00404940145408081002C010200000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-methyl-4-(7H-purin-6-ylamino)-2-buten-1-ol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UZKQTCBAMSWPJD-FARCUNLSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
219.11201
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C10H13N5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
219.24312
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(=CCNC1=NC=NC2=C1NC=N2)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
219.11201
16
0
0
0
1
1
0
0
1
8