59918270
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36
11
37
40
54
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1
37
12
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42
55
3
1
38
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3
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1
40
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43
10
33
39
61
1
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5
255
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11.6378
6.8909
10.0555
8.4732
10.9333
7.5954
10.76
7.7687
14.8838
5.0298
14.3079
16.436
3.133
2.4608
12.6324
6.3031
15.7973
2.4888
10.6433
7.4787
11.7424
7.6999
11.5333
6.0819
19.2614
4.2208
9.4677
10.8645
8.5778
9.2465
8.3687
16.6634
4.2208
17.5294
3.3548
14.7147
15.6928
3.7208
3.4118
14.2147
4.7208
15.7973
4.2208
13.2201
5.3086
16.6634
17.5294
3.3548
5.0868
18.3954
5.0868
18.3954
4.2208
14.0955
15.5323
3.1085
2.9734
13.9925
5.3332
15.7649
3.6684
12.6629
13.391
4.7514
5.4795
14.6724
16.3071
3.3852
2
17.5294
5.6238
17.5294
18.9324
2.8179
5.6238
-2.8047
-0.6913
-2.1002
-1.3958
-4.387
0.891
-0.5179
-2.978
-4.1478
1.7733
-1.6251
-2.0774
0.0132
2.0823
-2.7002
0.1178
-5.7411
3.3611
-2.9092
-1.5003
-3.7992
-0.1035
-1.8102
-1.279
-5.7411
6.3611
-1.2912
-1.5124
-2.3903
-2.688
-0.4012
-4.2411
3.3611
-5.7411
4.8611
-2.5387
-2.7466
0.8222
1.7733
-3.4047
0.8222
-3.7411
2.3611
-3.5092
0.0132
-5.2411
-3.7411
3.8611
3.8611
-4.2411
4.8611
-5.2411
5.3611
-2.5062
-2.1477
0.9192
1.3349
-3.9835
0.9192
-4.3602
2.6426
-3.781
-4.1052
-0.2586
-0.5828
-1.1235
-1.471
-0.5532
1.6675
-3.1211
3.5511
-6.3611
-3.9311
5.1711
5.1711
8
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3
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3
6
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8
32
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1510
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
23
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
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BBE33800000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [[[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
tetrasodium;[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
tetrasodium;[[(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
tetrasodium;[[(2R,4S,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11?,12?,13+,14?,15-,16-;;;;/m1..../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OWTGMPPCCUSXIP-BQHAZZAJSA-J
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
877.921607
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H22N4Na4O23P4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
878.234405
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CN(C(=O)NC1=O)[C@H]2[C@H](C([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
405
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
877.921607
53
8
5
3
0
0
0
0
5
6