3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate

C17H22N8O4S — CID 136817627

IUPAC3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate
SMILESCCCCn1c([O-])c(/C=N/NC2=[N+]=C3C(C(=O)N(C)C(=O)N3C)N2C)c(=O)[nH]c1=S
InChIInChI=1S/C17H22N8O4S/c1-5-6-7-25-13(27)9(12(26)20-16(25)30)8-18-21-15-19-11-10(22(15)2)14(28)24(4)17(29)23(11)3/h8,10H,5-7H2,1-4H3,(H2,18,20,26,27,30)
InChIKeyQIEWJWPHYBEMOU-UHFFFAOYSA-N
MW434.48 g/mol
LogP-1.64
Rot. Bonds5

About 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate

3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate (PubChem CID 136817627) has the molecular formula C17H22N8O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate.

Molecular Properties

Compound Name3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate
PubChem CID136817627
Molecular FormulaC17H22N8O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate
SMILESCCCCn1c([O-])c(/C=N/NC2=[N+]=C3C(C(=O)N(C)C(=O)N3C)N2C)c(=O)[nH]c1=S
InChIInChI=1S/C17H22N8O4S/c1-5-6-7-25-13(27)9(12(26)20-16(25)30)8-18-21-15-19-11-10(22(15)2)14(28)24(4)17(29)23(11)3/h8,10H,5-7H2,1-4H3,(H2,18,20,26,27,30)
InChIKeyQIEWJWPHYBEMOU-UHFFFAOYSA-N
XLogP-1.64
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione
CID 136817635
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
7-[(4-chlorophenyl)methyl]-8-[(2E)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
CID 110210854
2-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]ethyl-trimethylazanium chloride
CID 163331471
3-butyl-2,6-dioxo-5-(2-piperidin-1-ium-1-ylethyliminomethyl)pyrimidin-4-olate
CID 4916937
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
8-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-9-ium-2,6-dione
CID 136817615
1-butyl-6-chloro-5-propyl-2-sulfanylidenepyrimidin-4-one
CID 21438896
8-[(2E)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135429766
5-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
CID 4852049
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate?
The IUPAC name of 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate (CID 136817627) is 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate.
What is the SMILES notation for 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate?
The canonical SMILES for 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate is CCCCn1c([O-])c(/C=N/NC2=[N+]=C3C(C(=O)N(C)C(=O)N3C)N2C)c(=O)[nH]c1=S.
What is the InChIKey of 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate?
The InChIKey is QIEWJWPHYBEMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O4S/c1-5-6-7-25-13(27)9(12(26)20-16(25)30)8-18-21-15-19-11-10(22(15)2)14(28)24(4)17(29)23(11)3/h8,10H,5-7H2,1-4H3,(H2,18,20,26,27,30).
What are the key properties of 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate?
3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate has a molecular weight of 434.48 g/mol, XLogP of -1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-oxo-2-sulfanylidene-5-[(E)-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)hydrazinylidene]methyl]pyrimidin-4-olate is sourced from PubChem (CID 136817627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).