64959
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32
8
8
8
8
8
8
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
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11
14
12
28
13
29
15
31
19
20
11
16
17
16
20
30
17
18
19
20
32
12
21
13
22
14
23
15
24
25
26
18
27
19
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
11
1
7
12
21
1
1
12
2
11
13
22
1
1
13
3
12
14
23
1
1
14
1
13
15
24
1
1
1
5
255
1
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5.2686
7.6146
7.6183
6.2208
3.732
2
5.5443
3.732
5.5443
2.866
5.855
6.8066
6.8083
5.8578
5.5504
4.5981
6.1279
4.5981
3.732
2.866
6.2926
7.3595
6.7124
5.2456
5.1695
5.0025
6.7479
8.1814
8.1843
3.732
6.0302
2.3291
0.7369
-0.355
1.8206
3.2384
-3.8284
-0.8284
-1.0237
-0.8284
-2.6332
-2.3284
-0.0732
0.2342
1.2342
1.5449
2.4964
-1.3284
-1.8284
-2.3284
-2.8284
-1.3284
-0.5123
0.5147
1.8467
1.6429
2.9857
2.2063
-1.8284
-0.1038
1.5674
-0.2084
3.8284
-2.6384
8
8
8
8
8
8
8
8
6
5
5
6
8
8
7
7
8
8
9
9
10
10
11
12
13
14
16
18
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17
16
20
17
18
19
20
7
2
3
15
18
19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
434
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073B8000000000000000000000000000001624000002C0000000000000058018000001E0010080000081CE1960605B017CC1600A8010771740080802D1710A0015001A8544083580A40C8201E40880F0522D30060F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-2,6-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purine-2,6-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]xanthine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UBORTCNDUKBEOP-UUOKFMHZSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
284.075684
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C10H12N4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
284.22548
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
284.075684
20
4
4
0
0
0
0
0
1
9