446006
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12.486
8.2225
6.9373
9.2258
11.5718
11.5756
8.5298
3.9301
4.7707
2.6067
5.9595
7.9151
13.4003
12.8912
12.0809
7.2709
9.1741
7.1469
6.7277
9.5015
9.5015
7.6893
6.8233
7.6893
10.7638
10.7655
9.8122
9.815
9.5076
4.6744
4.2692
8.5553
3.2745
10.0851
3.0649
8.5553
5.6522
7.6893
6.8233
10.6657
11.3175
10.2498
9.2028
10.1217
9.5303
11.5118
4.8338
3.9324
2.6754
10.7051
2.4756
2.8118
6.2663
5.6749
4.4616
2
13.9012
13.5077
6.2863
7.1409
7.1524
8.2262
7.7369
-2.1339
1.4736
2.6348
-1.4472
-2.539
-0.3635
0.522
3.3378
5.785
5.5613
2.8444
2.4252
-1.7287
-3.0481
-1.2196
1.1662
1.781
3.6126
1.657
-3.2077
-4.8172
-3.0125
-4.5125
-6.0125
-1.9498
-0.9498
-2.2572
-0.6392
0.3124
4.0056
4.9198
-3.5125
4.817
-4.0125
3.8392
-4.5125
3.796
-5.0125
-3.5125
-2.562
-1.2323
-2.6964
-0.5411
0.3976
0.932
0.2533
3.4064
5.4404
4.6576
-4.0125
4.0319
3.2733
3.8812
4.4156
6.3225
5.4335
-2.094
-3.114
-3.2025
0.56
-6.3225
-6.3225
3.8032
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1010
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
20
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073BE030000000000000000000000000001624480002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H24N5O16P3/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(35-37(24,25)26)11(23)8(34-15)3-33-39(29,30)36-38(27,28)32-2-7-10(22)6(21)1-31-7/h4-8,10-12,15,21-23H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t6-,7+,8+,10-,11+,12+,15+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XDDBFIXGEVGCEU-AOOZFPJJSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-6.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
623.04309
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H24N5O16P3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
623.296246
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)OP(=O)(O)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)OP(=O)(O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
318
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
623.04309
39
7
7
0
0
0
0
0
1
3