69875265
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2.808
4.316
6.8557
5.58
3.616
2
3.3972
2.2188
4.9559
4.9559
7.7968
3.1436
2.2776
3.1436
5.2665
5.8557
5.2693
4.3178
6.0745
3.5098
6.9888
4.0096
5.5395
4.0096
3.1436
2.2776
6.1382
4.8317
3.7648
5.6278
6.4203
2.9141
3.237
7.4355
6.643
7.1666
6.1595
5.1659
8.3636
7.7309
1.7407
2.6067
3.6806
2.0659
3.146
3.0869
-0.0858
0.4098
2.1721
2.4977
3.6761
3.8949
2.2789
-1.347
-2.9565
-1.1697
-1.1517
-2.6517
-4.1517
-0.3965
0.4115
1.2216
0.9142
-0.9857
1.5034
-0.5805
-1.6517
-2.1517
-2.6517
-3.1517
-1.6517
0.9635
1.6607
0.6337
-1.4156
-1.5003
1.6753
0.9466
-0.1506
-0.0659
0.9462
-2.1517
2.6335
-0.9185
-1.7862
-1.3417
-4.4617
-4.4617
4.2926
4.4617
8
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19
3
4
20
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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
554
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
00000371E073B8020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30021F0F0270000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(2-azanylethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3S,4R,5R)-5-adenin-9-yl-5-(2-aminoethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H19N6O7P/c13-2-1-12(18-5-17-7-10(14)15-4-16-11(7)18)9(20)8(19)6(25-12)3-24-26(21,22)23/h4-6,8-9,19-20H,1-3,13H2,(H2,14,15,16)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WDNKTAKJRONITP-WOUKDFQISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-6.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
390.105284
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H19N6O7P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
390.289022
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2C3(C(C(C(O3)COP(=O)(O)O)O)O)CCN
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CCN
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
212
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
390.105284
26
4
4
0
0
0
0
0
1
3