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

C15H15IN2O7 — CID 68941707

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C#CI)c(=O)[nH]c2=O)O1
InChIInChI=1S/C15H15IN2O7/c1-8(19)23-7-11-5-12(24-9(2)20)14(25-11)18-6-10(3-4-16)13(21)17-15(18)22/h6,11-12,14H,5,7H2,1-2H3,(H,17,21,22)/t11-,12+,14+/m0/s1
InChIKeyIPHNGFUJSAUYRQ-OUCADQQQSA-N
MW462.20 g/mol
LogP0.06
Rot. Bonds4

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

[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 68941707) has the molecular formula C15H15IN2O7 and a molecular weight of 462.20 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID68941707
Molecular FormulaC15H15IN2O7
Molecular Weight462.20 g/mol
Exact Mass461.99
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C#CI)c(=O)[nH]c2=O)O1
InChIInChI=1S/C15H15IN2O7/c1-8(19)23-7-11-5-12(24-9(2)20)14(25-11)18-6-10(3-4-16)13(21)17-15(18)22/h6,11-12,14H,5,7H2,1-2H3,(H,17,21,22)/t11-,12+,14+/m0/s1
InChIKeyIPHNGFUJSAUYRQ-OUCADQQQSA-N
XLogP0.06
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.20
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 68941707) is [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cc(C#CI)c(=O)[nH]c2=O)O1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is IPHNGFUJSAUYRQ-OUCADQQQSA-N. The full InChI is InChI=1S/C15H15IN2O7/c1-8(19)23-7-11-5-12(24-9(2)20)14(25-11)18-6-10(3-4-16)13(21)17-15(18)22/h6,11-12,14H,5,7H2,1-2H3,(H,17,21,22)/t11-,12+,14+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 462.20 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[5-(2-iodoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 68941707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).