58298219
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7.9844
6.4021
11.2304
4.5411
10.6545
12.7826
2.6443
8.979
5.8144
6.9899
12.144
2
8.089
7.8799
7.2112
5.5931
3.732
15.6081
13.01
3.732
13.876
2.866
11.0613
12.0394
10.5613
12.144
3.232
4.232
2.923
3.732
9.5668
4.8198
13.01
13.876
4.5981
2.866
4.5981
14.742
3.732
14.742
5.4641
10.4421
11.879
10.3391
12.1115
3.5135
4.8444
2.613
2.3566
4.2845
9.0095
9.7376
4.2626
4.9907
11.019
12.6537
2.0277
13.876
5.135
13.876
15.279
2.3291
5.7741
6.001
5.1541
7.5874
-2.1002
-1.3958
-3.4433
1.0688
-0.9206
-1.3729
-0.6913
-1.9957
-0.5867
-2.2048
-5.0366
2.6566
-3.0948
-1.1057
-0.808
-1.9835
5.6566
-5.0366
-3.5366
2.6566
-5.0366
4.1566
-1.8342
-2.0421
-2.7002
-3.0366
0.1178
0.1178
1.0688
1.6566
-2.8047
-0.6913
-4.5366
-3.0366
3.1566
3.1566
4.1566
-3.5366
4.6566
-4.5366
4.6566
-1.8017
-1.4432
-3.279
-3.6558
-0.4347
0.2148
1.6058
0.8166
1.9381
-3.0765
-3.4007
-0.963
-1.2872
-0.419
-0.7665
-0.6264
-2.4166
2.8466
-5.6566
-3.2266
4.4666
4.1197
4.9666
5.1935
-3.4592
8
8
8
8
8
8
8
8
3
3
6
6
3
6
6
8
8
8
8
19
19
20
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5
6
31
19
7
32
20
38
37
39
40
-1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1250
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000C14E18006030003C007108842215650808000000002000800010800408310020081000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H26N4O16P2/c1-8-5-23(19(30)21-16(8)28)13-4-9(24)10(37-13)6-35-40(31,32)39-41(33,34)36-7-11-14(26)15(27)17(38-11)22-3-2-12(25)20-18(22)29/h2-3,5,9-11,13-15,17,24,26-27H,4,6-7H2,1H3,(H,31,32)(H,33,34)(H,20,25,29)(H,21,28,30)/p-1/t9?,10-,11-,13-,14?,15?,17-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BYUQPQISONFFIK-CSIQTGDFSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
627.074079
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H25N4O16P2-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
627.366524
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
283
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
627.074079
41
7
4
3
0
0
0
0
1
9