methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

C9H12N2O5S — CID 171864055

IUPACmethyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1cnc(SC)[nH]c1=O
InChIInChI=1S/C9H12N2O5S/c1-16-8(15)6(13)5(12)4-3-10-9(17-2)11-7(4)14/h3,5-6,12-13H,1-2H3,(H,10,11,14)
InChIKeyZCSKFSWQEHLXPW-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.94
Rot. Bonds4

About methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (PubChem CID 171864055) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
PubChem CID171864055
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Namemethyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1cnc(SC)[nH]c1=O
InChIInChI=1S/C9H12N2O5S/c1-16-8(15)6(13)5(12)4-3-10-9(17-2)11-7(4)14/h3,5-6,12-13H,1-2H3,(H,10,11,14)
InChIKeyZCSKFSWQEHLXPW-UHFFFAOYSA-N
XLogP-0.94
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1,2-dihydroxy-4-(methylamino)butyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 171890210
methyl 2,3-dihydroxy-3-(5-methyl-1H-pyrazol-4-yl)propanoate
CID 171863485
methyl 4-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170469442
5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 56698983
N-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 597991
2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 19781543
methyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrimidine-2-carboxylate
CID 171864430
methyl 3-(5-amino-2-methoxy-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171864066
methyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate;morpholine
CID 145172342
methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
CID 171864822
methyl 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171865435
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (CID 171864055) is methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is COC(=O)C(O)C(O)c1cnc(SC)[nH]c1=O.
What is the InChIKey of methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The InChIKey is ZCSKFSWQEHLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-16-8(15)6(13)5(12)4-3-10-9(17-2)11-7(4)14/h3,5-6,12-13H,1-2H3,(H,10,11,14).
What are the key properties of methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate has a molecular weight of 260.27 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 171864055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).