2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid

C10H13N3O5S — CID 3713857

IUPAC2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)11-4-5-7(14)12-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,16,17)(H3,12,13,14,15,18)/b11-4+
InChIKeyKXIKADSDBJZXPI-NYYWCZLTSA-N
MW287.30 g/mol
LogP-0.61
Rot. Bonds6

About 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid

2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid (PubChem CID 3713857) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid
PubChem CID3713857
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)11-4-5-7(14)12-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,16,17)(H3,12,13,14,15,18)/b11-4+
InChIKeyKXIKADSDBJZXPI-NYYWCZLTSA-N
XLogP-0.61
TPSA135.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652094
methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 136700661
methyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 4830198
(2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate
CID 2041726
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135909152
(2S)-2-[(2,4-dihydroxyphenyl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135937270
2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
CID 154929034
2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 135652009
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 25141714
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135957733
2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652602

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid (CID 3713857) is 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid is CSCCC(/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
The InChIKey is KXIKADSDBJZXPI-NYYWCZLTSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)11-4-5-7(14)12-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,16,17)(H3,12,13,14,15,18)/b11-4+.
What are the key properties of 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid has a molecular weight of 287.30 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3713857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).