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

C15H18IN3O7 — CID 87409193

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(/C=C/I)c(NO)nc2=O)O1
InChIInChI=1S/C15H18IN3O7/c1-8(20)24-7-11-5-12(25-9(2)21)14(26-11)19-6-10(3-4-16)13(18-23)17-15(19)22/h3-4,6,11-12,14,23H,5,7H2,1-2H3,(H,17,18,22)/b4-3+/t11-,12+,14+/m0/s1
InChIKeyXGPKBXRWAMFPKO-UBNAVKRYSA-N
MW479.23 g/mol
LogP1.23
Rot. Bonds6

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

[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 87409193) has the molecular formula C15H18IN3O7 and a molecular weight of 479.23 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID87409193
Molecular FormulaC15H18IN3O7
Molecular Weight479.23 g/mol
Exact Mass479.02
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(/C=C/I)c(NO)nc2=O)O1
InChIInChI=1S/C15H18IN3O7/c1-8(20)24-7-11-5-12(25-9(2)21)14(26-11)19-6-10(3-4-16)13(18-23)17-15(19)22/h3-4,6,11-12,14,23H,5,7H2,1-2H3,(H,17,18,22)/b4-3+/t11-,12+,14+/m0/s1
InChIKeyXGPKBXRWAMFPKO-UBNAVKRYSA-N
XLogP1.23
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-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

Related Compounds

[(2S,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408818
[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409419
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91152277
[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 67459763
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
[(2R,3S,4S,5R)-4-acetyloxy-3-bromo-5-[5-(2-iodoethenyl)-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 90964434
[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67463390
5-(2-bromoethenyl)-4-(hydroxyamino)-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90992637
[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408932
[(2S,4R,5R)-4-acetyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461363
[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68941707

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 87409193) is [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(/C=C/I)c(NO)nc2=O)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is XGPKBXRWAMFPKO-UBNAVKRYSA-N. The full InChI is InChI=1S/C15H18IN3O7/c1-8(20)24-7-11-5-12(25-9(2)21)14(26-11)19-6-10(3-4-16)13(18-23)17-15(19)22/h3-4,6,11-12,14,23H,5,7H2,1-2H3,(H,17,18,22)/b4-3+/t11-,12+,14+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 479.23 g/mol, XLogP of 1.23, 6 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-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87409193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).