2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate

C9H11N2O4S- — CID 3521889

IUPAC2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCC(C)c1c(O)nc(SCC(=O)[O-])[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15)/p-1
InChIKeyLMAAQXIRMQYYOZ-UHFFFAOYSA-M
MW243.26 g/mol
LogP-0.56
Rot. Bonds4

About 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate

2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 3521889) has the molecular formula C9H11N2O4S- and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID3521889
Molecular FormulaC9H11N2O4S-
Molecular Weight243.26 g/mol
Exact Mass243.04
IUPAC Name2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCC(C)c1c(O)nc(SCC(=O)[O-])[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15)/p-1
InChIKeyLMAAQXIRMQYYOZ-UHFFFAOYSA-M
XLogP-0.56
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 3521889) is 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate is CC(C)c1c(O)nc(SCC(=O)[O-])[nH]c1=O.
What is the InChIKey of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is LMAAQXIRMQYYOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2O4S/c1-4(2)6-7(14)10-9(11-8(6)15)16-3-5(12)13/h4H,3H2,1-2H3,(H,12,13)(H2,10,11,14,15)/p-1.
What are the key properties of 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate?
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 243.26 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3521889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).