60961
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31
32
8
8
8
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
2
2
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16
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19
11
13
10
26
12
27
14
29
11
15
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17
15
19
18
19
18
31
32
11
12
20
21
13
22
14
23
24
25
17
28
18
30
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
10
2
11
12
20
1
1
11
1
5
10
21
1
1
12
3
10
13
22
1
1
13
1
12
14
23
1
1
1
5
255
1
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4.4026
6.7485
6.7523
5.3548
4.6783
4.6783
2.866
2
2.866
5.9405
4.9889
5.9422
4.9917
4.6844
3.732
5.2619
3.732
2.866
2
6.4934
5.4266
6.4942
4.3795
4.3035
4.1364
7.3154
7.3182
5.8819
5.1642
1.4631
2.3291
3.403
0.8919
-0.2
1.9756
3.3934
-0.8687
-2.4782
-0.6734
-2.1734
-3.6734
0.3892
0.0818
1.3892
1.6999
2.6514
-1.1734
-1.6734
-2.1734
-2.6734
-1.1734
0.6697
-0.3573
1.1068
1.7979
3.1407
2.3613
0.0512
1.7224
-1.6734
3.9834
-0.8634
-3.9834
-3.9834
8
8
8
8
8
8
8
8
5
6
5
6
8
8
5
5
6
6
7
7
8
8
10
11
12
13
15
17
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16
17
15
19
18
19
2
5
3
14
17
18
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
335
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970605F0BF4C1600A0010661640080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)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-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OIRDTQYFTABQOQ-KQYNXXCUSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
267.096754
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C10H13N5O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
267.24132
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
140
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
267.096754
19
4
4
0
0
0
0
0
1
3