70524183
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7.8456
10.5239
8.7116
7.8456
10.8345
6.8456
7.3456
11.1668
2.269
11.1668
9.4347
12.8988
0.5369
4.001
12.8988
9.4347
12.1075
13.6373
12.4849
14.1797
15.3364
9.5776
9.5776
10.5239
11.1075
8.7116
12.6911
12.6911
13.6416
14.3859
13.2292
11.1668
2.269
11.1668
12.0328
3.135
1.403
12.0328
10.3007
10.3007
9.6676
9.6676
11.1364
11.3892
8.3131
9.1102
10.4205
12.4985
6.5356
13.1013
15.7979
15.4643
10.6298
1.732
10.6298
10.6993
9.9022
12.4313
11.6343
3.5335
2.7365
10.6993
9.9022
12.4313
11.6342
1.8015
1.0044
1.732
10.6298
10.6298
13.4357
0
4.538
13.4357
8.8978
8.8978
1.975
0.6702
2.475
0.9749
3.2302
1.975
2.841
6.8403
5.7165
11.1229
7.8403
7.8403
6.7165
6.7165
12.1229
12.1229
1.475
0.9749
3.2582
3.6154
2.3262
1.975
0.9749
2.2797
1.475
0.4749
2.2797
0.6702
1.969
2.6369
3.926
12.1229
6.7165
7.8403
12.6229
7.2165
7.2165
8.3403
8.3403
12.6229
2.8202
0.1297
2.3759
0.9226
0
0
3.6917
0.0809
1.438
4.5327
2.7403
1.7195
7.5303
6.4065
11.8129
13.0979
13.0979
13.0979
13.0979
7.6914
7.6914
8.8153
8.8153
8.8153
8.8153
7.6914
7.6914
5.4065
10.8129
6.5303
8.1503
7.0265
7.0265
12.4329
12.4329
8.1503
8
8
8
8
8
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6
5
5
6
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
524
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
19
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
12
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BBC020000000000000000000000000001624000002C480000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;glycerol
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;propane-1,2,3-triol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-1,2,3-triol
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;propane-1,2,3-triol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4aR,6R,7R,7aS)-6-adenin-9-yl-2-hydroxy-2-keto-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol;glycerol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H12N5O6P.3C3H8O3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7;3*4-1-3(6)2-5/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);3*3-6H,1-2H2/t4-,6-,7-,10-;;;/m1.../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FDVOKPNJAKFBTK-MSQVLRTGSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
605.194552
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H36N5O15P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
605.487402
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O.C(C(CO)O)O.C(C(CO)O)O.C(C(CO)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O.C(C(CO)O)O.C(C(CO)O)O.C(C(CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
337
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
605.194552
40
4
4
0
0
0
0
0
4
3