methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

C9H13N3O3S — CID 114574111

IUPACmethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H13N3O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3,10H2,1-2H3,(H,11,12,14)
InChIKeyIWXXOUSIDVFUBM-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.40
Rot. Bonds4

About methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574111) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574111
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Namemethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H13N3O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3,10H2,1-2H3,(H,11,12,14)
InChIKeyIWXXOUSIDVFUBM-UHFFFAOYSA-N
XLogP0.40
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate with MolForge

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Related Compounds

methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771145
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791053
5-amino-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820289
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 114791103
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136974867
methyl 3,4-dihydroxy-4-(4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl)butanoate
CID 171895787
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-furo[3,2-c]pyridin-4-ylsulfanylbutanoate
CID 106535038
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574111) is methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1nc[nH]c(=O)c1N.
What is the InChIKey of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is IWXXOUSIDVFUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(3-6(13)15-2)16-9-7(10)8(14)11-4-12-9/h4-5H,3,10H2,1-2H3,(H,11,12,14).
What are the key properties of methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 243.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).