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

C13H17N3O6 — CID 14885934

IUPAC[(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H17N3O6/c1-7(17)20-6-9-5-10(21-8(2)18)12(22-9)16-4-3-11(14)15-13(16)19/h3-4,9-10,12H,5-6H2,1-2H3,(H2,14,15,19)/t9-,10-,12+/m0/s1
InChIKeyAFOOFIUKMZGVOO-JBLDHEPKSA-N
MW311.29 g/mol
LogP-0.39
Rot. Bonds4

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

[(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 14885934) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID14885934
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name[(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H17N3O6/c1-7(17)20-6-9-5-10(21-8(2)18)12(22-9)16-4-3-11(14)15-13(16)19/h3-4,9-10,12H,5-6H2,1-2H3,(H2,14,15,19)/t9-,10-,12+/m0/s1
InChIKeyAFOOFIUKMZGVOO-JBLDHEPKSA-N
XLogP-0.39
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 14885934) is [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)O1.
What is the InChIKey of [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is AFOOFIUKMZGVOO-JBLDHEPKSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-7(17)20-6-9-5-10(21-8(2)18)12(22-9)16-4-3-11(14)15-13(16)19/h3-4,9-10,12H,5-6H2,1-2H3,(H2,14,15,19)/t9-,10-,12+/m0/s1.
What are the key properties of [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 311.29 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 14885934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).