[(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C29H29ClN4O6 — CID 101085312

About [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 101085312) has the molecular formula C29H29ClN4O6 and a molecular weight of 565.03 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 101085312
• Molecular Formula: C29H29ClN4O6
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.18
• IUPAC Name: [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(CCCl)c4nnc(C)n4c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H29ClN4O6/c1-17-4-8-20(9-5-17)27(35)38-16-24-23(40-28(36)21-10-6-18(2)7-11-21)14-25(39-24)33-15-22(12-13-30)26-32-31-19(3)34(26)29(33)37/h4-11,15,23-25H,12-14,16H2,1-3H3/t23-,24+,25+/m0/s1
• InChIKey: OOKBIUPBKXYRQB-ISJGIBHGSA-N
• XLogP: 3.97
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 101085312) is [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(CCCl)c4nnc(C)n4c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is OOKBIUPBKXYRQB-ISJGIBHGSA-N. The full InChI is InChI=1S/C29H29ClN4O6/c1-17-4-8-20(9-5-17)27(35)38-16-24-23(40-28(36)21-10-6-18(2)7-11-21)14-25(39-24)33-15-22(12-13-30)26-32-31-19(3)34(26)29(33)37/h4-11,15,23-25H,12-14,16H2,1-3H3/t23-,24+,25+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 565.03 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[8-(2-chloroethyl)-3-methyl-5-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-6-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 101085312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).