[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate

C13H17N3O7 — CID 22795085

IUPAC[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17N3O7/c1-6(17)21-5-8-11(22-7(2)18)10(19)12(23-8)16-4-3-9(14)15-13(16)20/h3-4,8,10-12,19H,5H2,1-2H3,(H2,14,15,20)/t8-,10+,11-,12-/m1/s1
InChIKeyXVHMEDRXSXVFSJ-SASUGWTJSA-N
MW327.29 g/mol
LogP-1.42
Rot. Bonds4

About [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate (PubChem CID 22795085) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
PubChem CID22795085
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Name[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17N3O7/c1-6(17)21-5-8-11(22-7(2)18)10(19)12(23-8)16-4-3-9(14)15-13(16)20/h3-4,8,10-12,19H,5H2,1-2H3,(H2,14,15,20)/t8-,10+,11-,12-/m1/s1
InChIKeyXVHMEDRXSXVFSJ-SASUGWTJSA-N
XLogP-1.42
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate (CID 22795085) is [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate?
The InChIKey is XVHMEDRXSXVFSJ-SASUGWTJSA-N. The full InChI is InChI=1S/C13H17N3O7/c1-6(17)21-5-8-11(22-7(2)18)10(19)12(23-8)16-4-3-9(14)15-13(16)20/h3-4,8,10-12,19H,5H2,1-2H3,(H2,14,15,20)/t8-,10+,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate has a molecular weight of 327.29 g/mol, XLogP of -1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 22795085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).