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

C13H17N3O7 — CID 101011047

IUPAC[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(C)=O)c(=O)n1
InChIInChI=1S/C13H17N3O7/c1-6(18)14-9-3-4-16(13(21)15-9)12-11(22-7(2)19)10(20)8(5-17)23-12/h3-4,8,10-12,17,20H,5H2,1-2H3,(H,14,15,18,21)/t8-,10-,11-,12-/m1/s1
InChIKeyMWRQXTIHMOAYAM-HJQYOEGKSA-N
MW327.29 g/mol
LogP-1.62
Rot. Bonds4

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

[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 101011047) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID101011047
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Name[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(C)=O)c(=O)n1
InChIInChI=1S/C13H17N3O7/c1-6(18)14-9-3-4-16(13(21)15-9)12-11(22-7(2)19)10(20)8(5-17)23-12/h3-4,8,10-12,17,20H,5H2,1-2H3,(H,14,15,18,21)/t8-,10-,11-,12-/m1/s1
InChIKeyMWRQXTIHMOAYAM-HJQYOEGKSA-N
XLogP-1.62
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4S,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 11175221
2-[[(2R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-acetyloxyethoxy)methoxy]ethyl acetate
CID 70953080
N-[1-[(2R,3S,5S)-5-(hydroxymethyl)-3-methoxy-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130474505
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
CID 54357804
[(2R,3S,5S)-2-(4-acetamido-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methyloxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 130474501

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 101011047) is [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC(C)=O)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is MWRQXTIHMOAYAM-HJQYOEGKSA-N. The full InChI is InChI=1S/C13H17N3O7/c1-6(18)14-9-3-4-16(13(21)15-9)12-11(22-7(2)19)10(20)8(5-17)23-12/h3-4,8,10-12,17,20H,5H2,1-2H3,(H,14,15,18,21)/t8-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 327.29 g/mol, XLogP of -1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 101011047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).