3032372
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31
16
11
8
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6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
4
-1
1
3
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31
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2
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
8
9
11
13
3
1
8
7
10
12
17
3
1
1
5
255
1
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3
4
5
6
7
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4.62
7.2181
2.888
6.3521
3.754
5.486
4.62
5.12
4.12
4.62
3.754
6.12
5.486
3.12
5.12
4.62
5.43
4.7026
4.0123
4.1451
4.1451
6.12
6.74
6.12
3.12
2.5
3.12
5.6569
5.43
4.5831
3.217
0
2.5
3
3
1.5
1.5
3
3.866
3.866
4.7321
2.5
3.866
2.5
3.866
5.5981
1
3.3291
4.0781
4.4766
5.1306
4.3335
3.246
3.866
4.486
4.486
3.866
3.246
5.2881
6.135
5.9081
1.19
3
3
7
8
9
12
0
Compound
Canonicalized
5
2008.01.11
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
327
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0733020400000000000000000000000000000000000200000000000000000000000001E04100000000F00818000030002C000002C00013014000000000000090000012000008000160080000400000621020000019800000F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;5-ethyl-6-oxo-5-sec-butyl-2-thioxo-pyrimidin-4-olate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfanylidene-4-pyrimidinolate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;5-butan-2-yl-5-ethyl-6-oxidanylidene-2-sulfanylidene-pyrimidin-4-olate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;5-ethyl-6-keto-5-sec-butyl-2-thioxo-pyrimidin-4-olate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H16N2O2S.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SLZHLQUFNFXTHB-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
250.075193
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C10H15N2NaO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
250.293069
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
96.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
250.075193
16
2
0
2
0
0
0
0
2
3