methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate

C9H12N2O5 — CID 171896646

IUPACmethyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(=O)[nH]c1
InChIInChI=1S/C9H12N2O5/c1-16-7(13)2-6(12)8(14)5-3-10-9(15)11-4-5/h3-4,6,8,12,14H,2H2,1H3,(H,10,11,15)
InChIKeyIUCNTOACYWAABR-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.27
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate

methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate (PubChem CID 171896646) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
PubChem CID171896646
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Namemethyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(=O)[nH]c1
InChIInChI=1S/C9H12N2O5/c1-16-7(13)2-6(12)8(14)5-3-10-9(15)11-4-5/h3-4,6,8,12,14H,2H2,1H3,(H,10,11,15)
InChIKeyIUCNTOACYWAABR-UHFFFAOYSA-N
XLogP-1.27
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
5-(3-bromo-1,2-dihydroxypropyl)-1H-pyrimidin-2-one
CID 171861038
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895710
methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171895993
methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171895585
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
methyl 3,4-dihydroxy-4-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
methyl 4-(5-amino-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171895049
methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate
CID 171895787

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate (CID 171896646) is methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate is COC(=O)CC(O)C(O)c1cnc(=O)[nH]c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate?
The InChIKey is IUCNTOACYWAABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-16-7(13)2-6(12)8(14)5-3-10-9(15)11-4-5/h3-4,6,8,12,14H,2H2,1H3,(H,10,11,15).
What are the key properties of methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate?
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate has a molecular weight of 228.20 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate is sourced from PubChem (CID 171896646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).