[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate

C15H18IN3O8 — CID 14604646

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(C(N)=O)c2I)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18IN3O8/c1-6(20)24-5-10-11(25-7(2)21)12(26-8(3)22)15(27-10)19-13(16)9(4-18-19)14(17)23/h4,10-12,15H,5H2,1-3H3,(H2,17,23)/t10-,11-,12-,15-/m1/s1
InChIKeyZMWIPZRHJFZKED-RTWAVKEYSA-N
MW495.23 g/mol
LogP-0.09
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 14604646) has the molecular formula C15H18IN3O8 and a molecular weight of 495.23 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID14604646
Molecular FormulaC15H18IN3O8
Molecular Weight495.23 g/mol
Exact Mass495.01
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(C(N)=O)c2I)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18IN3O8/c1-6(20)24-5-10-11(25-7(2)21)12(26-8(3)22)15(27-10)19-13(16)9(4-18-19)14(17)23/h4,10-12,15H,5H2,1-3H3,(H2,17,23)/t10-,11-,12-,15-/m1/s1
InChIKeyZMWIPZRHJFZKED-RTWAVKEYSA-N
XLogP-0.09
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-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

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 98688240
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(dimethylaminomethylideneamino)-4-formylpyrazol-1-yl]oxolan-2-yl]methyl acetate
CID 23253541
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 153295293
methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 134940230
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3S,4R,5R)-5-(5-acetyl-4-amino-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 67461442
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-iodo-[1,2,4]triazolo[3,4-f]purin-7-yl)oxolan-2-yl]methyl acetate
CID 10674084

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate (CID 14604646) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc(C(N)=O)c2I)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is ZMWIPZRHJFZKED-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H18IN3O8/c1-6(20)24-5-10-11(25-7(2)21)12(26-8(3)22)15(27-10)19-13(16)9(4-18-19)14(17)23/h4,10-12,15H,5H2,1-3H3,(H2,17,23)/t10-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 495.23 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-carbamoyl-5-iodopyrazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 14604646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).