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

C20H23N3O7 — CID 87409419

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(Cc3ccccc3)c(NO)nc2=O)O1
InChIInChI=1S/C20H23N3O7/c1-12(24)28-11-16-9-17(29-13(2)25)19(30-16)23-10-15(18(22-27)21-20(23)26)8-14-6-4-3-5-7-14/h3-7,10,16-17,19,27H,8-9,11H2,1-2H3,(H,21,22,26)/t16-,17+,19+/m0/s1
InChIKeyYCFDZUQEGMXVRA-YQVWRLOYSA-N
MW417.42 g/mol
LogP1.42
Rot. Bonds7

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

[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 87409419) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID87409419
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(Cc3ccccc3)c(NO)nc2=O)O1
InChIInChI=1S/C20H23N3O7/c1-12(24)28-11-16-9-17(29-13(2)25)19(30-16)23-10-15(18(22-27)21-20(23)26)8-14-6-4-3-5-7-14/h3-7,10,16-17,19,27H,8-9,11H2,1-2H3,(H,21,22,26)/t16-,17+,19+/m0/s1
InChIKeyYCFDZUQEGMXVRA-YQVWRLOYSA-N
XLogP1.42
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 87409419) is [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(Cc3ccccc3)c(NO)nc2=O)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is YCFDZUQEGMXVRA-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-12(24)28-11-16-9-17(29-13(2)25)19(30-16)23-10-15(18(22-27)21-20(23)26)8-14-6-4-3-5-7-14/h3-7,10,16-17,19,27H,8-9,11H2,1-2H3,(H,21,22,26)/t16-,17+,19+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 417.42 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87409419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).