methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate

C25H27N7O6 — CID 75311787

About methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate

methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate (PubChem CID 75311787) has the molecular formula C25H27N7O6 and a molecular weight of 521.53 g/mol. Its IUPAC name is methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate
• PubChem CID: 75311787
• Molecular Formula: C25H27N7O6
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate
• SMILES: COC(=O)N(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)C(O)C3O)c2n1)Cc1ccccc1
• InChI: InChI=1S/C25H27N7O6/c1-37-25(36)31(12-14-6-3-2-4-7-14)11-5-8-16-29-21(26)17-22(30-16)32(13-27-17)24-19(34)18(33)20(38-24)23(35)28-15-9-10-15/h2-4,6-7,13,15,18-20,24,33-34H,9-12H2,1H3,(H,28,35)(H2,26,29,30)
• InChIKey: JOWXTMSPSIFEOB-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate?

The IUPAC name of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate (CID 75311787) is methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate.

What is the SMILES notation for methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate?

The canonical SMILES for methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate is COC(=O)N(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)C(O)C3O)c2n1)Cc1ccccc1.

What is the InChIKey of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate?

The InChIKey is JOWXTMSPSIFEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O6/c1-37-25(36)31(12-14-6-3-2-4-7-14)11-5-8-16-29-21(26)17-22(30-16)32(13-27-17)24-19(34)18(33)20(38-24)23(35)28-15-9-10-15/h2-4,6-7,13,15,18-20,24,33-34H,9-12H2,1H3,(H,28,35)(H2,26,29,30).

What are the key properties of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate?

methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate has a molecular weight of 521.53 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate is sourced from PubChem (CID 75311787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).