69889658
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8.4752
5.9405
3.4026
7.6651
9.2852
9.0615
7.8888
4.6783
4.6844
4.6783
2.866
2
2.866
4.9917
4.4026
5.9422
4.9889
6.7523
3.732
5.2619
3.732
2.866
2
5.4309
4.122
6.4942
5.4266
7.0999
6.307
5.1
4.0781
3.0935
5.8819
1.4631
2.3291
3.403
8.8084
9.8512
2.5896
0.8252
1.3296
2.0032
3.176
1.7796
3.3996
-0.4327
3.0874
-2.0422
-0.2375
-1.7374
-3.2374
2.1358
1.3278
1.8252
0.5178
2.4116
-0.7375
-1.2374
-1.7374
-2.2374
-0.7375
2.5735
1.8807
1.5427
0.0786
2.925
2.843
3.5474
3.2174
1.867
-1.2374
-0.4275
-3.5474
-3.5474
1.2136
2.9228
8
8
8
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
481
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C073B8020000000000000000000000000001624000002C000000000000005801F800001E0010082000083CE1970605F0BF4C1710A0410661648080802D1110A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxy-2-oxolanyl]methyl dihydrogen phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,5R)-5-(6-aminopurin-9-yl)-3-azanyl-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2S,5R)-5-adenin-9-yl-3-amino-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5?,7?,10-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WIVGZDLLXCRANL-LKYYUADZSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.079069
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C10H15N6O6P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.236462
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)N)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2[C@H]3C(C([C@H](O3)COP(=O)(O)O)N)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
192
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.079069
23
4
2
2
0
0
0
0
1
3