644
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15
15
8
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6
1
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1
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5
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6
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18
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19
35
22
40
26
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42
18
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27
37
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38
39
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36
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1
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1
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1
1
18
3
13
21
28
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1
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4
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21
29
3
1
20
3
19
22
30
3
1
1
5
255
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9.8781
11.601
7.3435
6.0873
9.0681
10.6882
10.4645
9.2917
4.269
12.5138
12.0093
11.1927
6.0812
4.269
6.0812
3.403
2.5369
6.3919
6.3947
7.3452
5.8055
8.1552
5.135
6.6648
5.135
4.269
3.403
5.5521
5.5554
8.1019
5.3455
5.344
8.5028
7.71
6.503
7.2848
4.269
2
2.5369
10.2113
13.0161
11.6458
2.117
2.295
0.3525
2.6148
1.5306
2.7034
1.3069
2.927
-3.7101
1.8867
3.2079
1.3822
-0.9054
-0.7101
-2.5148
-2.2101
-0.7101
0.0452
1.6632
1.3525
0.8552
1.9389
-1.2101
-1.7101
-2.2101
-2.7101
-1.2101
-0.0864
1.7976
0.9653
1.2708
0.4411
2.4523
2.3704
3.0748
-1.7101
-0.0901
-1.0201
-0.0901
0.741
2.2503
3.7101
8
8
8
8
8
8
8
8
3
3
3
8
8
13
13
14
14
15
15
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25
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23
27
24
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27
28
29
30
25
26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
729
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
00000371C073BC03000000000000000000000000000162400000200000000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0015001A8544081580A40C8201E40800F0002C30060B030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-2-oxolanyl]methyl phosphono hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[5-(2-amino-6-keto-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CIKGWCTVFSRMJU-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.029415
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C10H15N5O10P2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.201124
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
228
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
427.029415
27
3
0
3
0
0
0
0
1
9