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6.8909
10.1369
5.0298
3.133
9.561
2.4608
11.689
7.8854
6.3031
8.0665
4.9019
2.4888
11.0504
6.4842
4.2208
14.5145
4.2208
11.9164
3.3548
12.7825
3.7208
9.9677
4.7208
9.4677
10.9459
3.4118
4.2208
11.0504
5.3086
8.4732
3.3548
11.9164
5.0868
12.7825
5.0868
13.6485
4.2208
13.6485
9.3486
3.1085
9.2456
5.3332
10.7854
3.3148
11.018
3.6684
7.8566
4.692
9.9254
2.5164
2
11.5601
5.6238
12.7825
5.2663
8.4309
12.7825
2.8179
5.6238
14.1854
-1.748
-3.0911
0.7166
-1.0435
-0.5684
1.0256
-1.0207
-1.6435
-0.939
-3.366
-1.957
2.3044
-4.6844
-2.6615
5.3044
-4.6844
2.3044
-3.1844
3.8044
-4.6844
-0.2345
-1.4819
-0.2345
-2.348
-1.6898
0.7166
1.3044
-2.6844
-1.0435
-2.4525
2.8044
-4.1844
2.8044
-2.6844
3.8044
-3.1844
4.3044
-4.1844
-1.4495
-0.1375
-2.9268
-0.1375
-1.091
1.3289
-3.3035
1.5858
-2.5173
-1.1083
-0.0668
-0.9787
0.6107
-0.4143
2.4944
-2.0644
-2.4586
-3.8676
-5.3044
4.1144
4.1144
-2.8744
8
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1
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
992
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
15
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BBC02000000000000000000000000000122400000204000000000000000000000001E00100820000814F18007010803C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-hydroxy-methoxy]-oxo-phosphonium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]-hydroxymethoxy]-oxophosphonium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-oxophosphanium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-oxidanyl-methoxy]-oxidanylidene-phosphanium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[(2S,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-hydroxy-methoxy]-keto-phosphonium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H21N4O15P/c23-5-1-3-21(17(31)19-5)13-9(27)7(25)11(34-13)15(29)36-38(33)37-16(30)12-8(26)10(28)14(35-12)22-4-2-6(24)20-18(22)32/h1-4,7-16,25-30H,(H-,19,20,23,24,31,32)/p+1/t7-,8-,9+,10+,11-,12-,13+,14+,15?,16?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MTGDDOIQABVNEP-ICDQQLAQSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
565.081928
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H22N4O15P+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
565.358842
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(O)O[P+](=O)OC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O
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)C(O)O[P+](=O)OC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
274
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
565.081928
38
10
8
2
0
0
0
0
1
6