[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

C13H17N3O6 — CID 688454

IUPAC[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ccn([C@H]2C[C@H](OC(C)=O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C13H17N3O6/c1-7(18)14-11-3-4-16(13(20)15-11)12-5-9(21-8(2)19)10(6-17)22-12/h3-4,9-10,12,17H,5-6H2,1-2H3,(H,14,15,18,20)/t9-,10+,12+/m0/s1
InChIKeyURRCDYLSABOZNS-HOSYDEDBSA-N
MW311.29 g/mol
LogP-0.59
Rot. Bonds4

About [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 688454) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID688454
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ccn([C@H]2C[C@H](OC(C)=O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C13H17N3O6/c1-7(18)14-11-3-4-16(13(20)15-11)12-5-9(21-8(2)19)10(6-17)22-12/h3-4,9-10,12,17H,5-6H2,1-2H3,(H,14,15,18,20)/t9-,10+,12+/m0/s1
InChIKeyURRCDYLSABOZNS-HOSYDEDBSA-N
XLogP-0.59
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] N-benzoylcarbamate
CID 134930196
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methyl-3-oxobutanoate
CID 141051128
[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
CID 10672809
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 101171819
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 14775400
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 688454) is [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)Nc1ccn([C@H]2C[C@H](OC(C)=O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is URRCDYLSABOZNS-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-7(18)14-11-3-4-16(13(20)15-11)12-5-9(21-8(2)19)10(6-17)22-12/h3-4,9-10,12,17H,5-6H2,1-2H3,(H,14,15,18,20)/t9-,10+,12+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 311.29 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 688454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).