58582301
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5
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21
-1
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-1
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-1
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1
36
12
38
40
55
1
1
37
11
39
41
54
1
1
38
14
42
36
57
2
1
39
13
43
37
56
2
1
40
10
36
44
59
1
1
41
9
37
45
58
1
1
42
10
32
38
61
1
1
43
9
33
39
60
1
1
1
5
255
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6.8909
11.6378
8.4732
10.0555
7.5954
10.9333
7.7687
10.76
14.8838
5.0298
14.3079
3.133
16.436
2.4608
6.3031
12.6324
15.7973
2.4888
7.4787
10.6433
11.7424
7.6999
11.5333
6.0819
19.2614
4.2208
9.4677
10.8645
8.5778
9.2465
8.3687
4.2208
16.6634
3.3548
17.5294
3.7208
14.7147
3.4118
15.6928
4.7208
14.2147
4.2208
15.7973
5.3086
13.2201
3.3548
16.6634
5.0868
17.5294
5.0868
18.3954
4.2208
18.3954
14.0955
3.1085
15.5323
2.9734
13.9925
5.3332
15.7649
3.6684
12.6629
13.391
4.7514
5.4795
3.3852
14.6724
2
16.3071
5.6238
17.5294
17.5294
2.8179
5.6238
18.9324
-0.6913
-2.8047
-1.3958
-2.1002
0.891
-4.387
-2.978
-0.5179
-4.1478
1.7733
-1.6251
0.0132
-2.0774
2.0823
0.1178
-2.7002
-5.7411
3.3611
-1.5003
-2.9092
-3.7992
-0.1035
-1.8102
-1.279
-5.7411
6.3611
-1.2912
-1.5124
-2.3903
-2.688
-0.4012
3.3611
-4.2411
4.8611
-5.7411
0.8222
-2.5387
1.7733
-2.7466
0.8222
-3.4047
2.3611
-3.7411
0.0132
-3.5092
3.8611
-5.2411
3.8611
-3.7411
4.8611
-4.2411
5.3611
-5.2411
-2.5062
0.9192
-2.1477
1.3349
-3.9835
0.9192
-4.3602
2.6426
-3.781
-4.1052
-0.2586
-0.5828
-0.5532
-1.1235
1.6675
-1.471
3.5511
-3.1211
-6.3611
5.1711
5.1711
-3.9311
8
8
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8
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8
5
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8
32
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44
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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,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,3S,4R,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,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,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,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,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,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[(2R,3S,4R,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,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [[[(2R,3S,4R,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-FNXFGIETSA-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@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([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
8
0
0
0
0
0
5
6