[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate

C18H20N2O6 — CID 45482517

IUPAC[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C18H20N2O6/c1-10-5-3-4-6-12(10)17(23)25-9-14-13(21)7-15(26-14)20-8-11(2)16(22)19-18(20)24/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,19,22,24)/t13-,14+,15+/m0/s1
InChIKeyAFWIBASTEPPBBZ-RRFJBIMHSA-N
MW360.37 g/mol
LogP0.66
Rot. Bonds4

About [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate (PubChem CID 45482517) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
PubChem CID45482517
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C18H20N2O6/c1-10-5-3-4-6-12(10)17(23)25-9-14-13(21)7-15(26-14)20-8-11(2)16(22)19-18(20)24/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,19,22,24)/t13-,14+,15+/m0/s1
InChIKeyAFWIBASTEPPBBZ-RRFJBIMHSA-N
XLogP0.66
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate (CID 45482517) is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The InChIKey is AFWIBASTEPPBBZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-10-5-3-4-6-12(10)17(23)25-9-14-13(21)7-15(26-14)20-8-11(2)16(22)19-18(20)24/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,19,22,24)/t13-,14+,15+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate has a molecular weight of 360.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 45482517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).