70486140
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7.0121
4.4775
1.9395
3.2213
6.2021
7.8221
7.5985
6.4257
4.194
2.462
5.9261
3.2152
3.2152
1.403
0.5369
1.403
2.9395
3.5287
3.5259
4.4792
5.2892
2.269
3.7988
2.269
1.403
0.5369
4.194
5.0601
3.328
2.659
3.9678
3.9635
5.0311
5.6368
4.844
1.6304
3.637
4.4188
0
0.866
1.9399
8.3881
7.3453
4.731
3.7266
2.9295
5.4586
4.6615
3.6571
6.463
1.9251
6.1371
4.3726
4.877
6.6349
5.5507
6.7235
5.327
6.9471
9.4033
10.4033
10.4033
3.1147
1.5053
3.31
1.81
0.31
4.8753
5.6833
4.0652
5.3726
5.959
2.81
2.31
1.81
1.31
2.81
10.4033
10.9033
10.9033
5.4282
6.1209
3.6261
5.0902
6.4724
6.3905
5.4145
7.0949
2.31
3.12
0
0
6.4703
4.7611
10.0933
11.3783
11.3783
11.3783
11.3783
9.0933
10.7133
10.7133
8
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
506
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E073BC020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;glycerol
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate;propane-1,2,3-triol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;propane-1,2,3-triol
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;propane-1,2,3-triol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;glycerol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H14N5O7P.C3H8O3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;4-1-3(6)2-5/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);3-6H,1-2H2/t4-,6-,7-,10-;/m1./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KSYSLKCQTDPPPK-MCDZGGTQSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.110429
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H22N5O10P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.315042
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O.C(C(CO)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O.C(C(CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
247
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.110429
29
4
4
0
0
0
0
0
2
3