445675
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9.2208
7.4888
4.7861
10.9528
10.0868
13.5509
3.7692
13.5509
2.3135
6.6227
10.9528
8.3548
8.7208
9.7208
4.9836
6.9888
10.0868
7.9888
2.181
3.4013
11.8189
3.5823
11.8189
12.6849
3.9771
12.6849
3.308
4.8907
3.808
11.8189
10.9528
5.7567
11.8189
3.989
2.4067
10.9528
2
10.9528
2.5878
11.2819
13.2218
4.459
12.6849
3.0858
5.4107
3.1888
11.2819
10.9528
5.3582
6.1552
12.0309
12.4295
12.3558
14.0879
3.1796
13.5509
2.0613
2.0423
10.9528
3.9467
1.3834
11.5728
10.9528
10.3328
9.0308
7.2988
-0.8683
-0.8683
0.6262
-1.8683
-0.3683
-0.3683
-1.7532
-2.3683
-0.1364
-0.3683
-3.8683
-1.3683
-0.0023
-1.7343
2.4522
-1.7343
0.6317
-0.0023
4.4883
1.7477
0.6317
3.4702
-0.3683
-0.8683
-0.775
-1.8683
-0.0319
-0.3683
0.8341
-2.3683
-0.8683
-0.8683
-3.3683
2.5567
1.8522
1.1317
2.7658
2.1317
3.5748
-0.0583
-1.1783
-1.1652
-2.4883
-0.6107
-0.0306
0.8666
-2.6783
-0.2483
-1.3433
-1.3433
-3.9509
-3.2606
0.9417
-0.6783
-1.9448
-2.9883
-0.7028
1.3506
-4.4883
3.9718
2.8306
2.1317
2.7517
2.1317
0.5347
-2.2713
8
8
8
8
6
5
5
6
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6
6
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6
8
8
20
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39
21
6
7
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9
32
20
33
5
37
39
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1080
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
17
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3E03000000000000000000000000000120000000244000000000000000000000001E0010082000083CF18007030803C007108840215650808000000002000800800800409310020080000F40000F17229700C1F070070000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl] [[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
LFTYTUAZOPRMMI-CFRASDGPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-6.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
607.08157
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C17H27N3O17P2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
607.353704
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
300
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
607.08157
39
9
9
0
0
0
0
0
1
6