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

C22H27N7O6 — CID 75311789

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

methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 75311789) has the molecular formula C22H27N7O6 and a molecular weight of 485.50 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-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
• PubChem CID: 75311789
• Molecular Formula: C22H27N7O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.20
• IUPAC Name: methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
• SMILES: COC(=O)N(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)C(O)C3O)c2n1)CC1CC1
• InChI: InChI=1S/C22H27N7O6/c1-34-22(33)28(9-11-4-5-11)8-2-3-13-26-18(23)14-19(27-13)29(10-24-14)21-16(31)15(30)17(35-21)20(32)25-12-6-7-12/h10-12,15-17,21,30-31H,4-9H2,1H3,(H,25,32)(H2,23,26,27)
• InChIKey: FEMHLEQFPBWXSG-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	-0.86
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-(cyclopropylmethyl)carbamate?

The IUPAC name of methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate (CID 75311789) is methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate.

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-(cyclopropylmethyl)carbamate?

The canonical SMILES for methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate is COC(=O)N(CC#Cc1nc(N)c2ncn(C3OC(C(=O)NC4CC4)C(O)C3O)c2n1)CC1CC1.

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-(cyclopropylmethyl)carbamate?

The InChIKey is FEMHLEQFPBWXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O6/c1-34-22(33)28(9-11-4-5-11)8-2-3-13-26-18(23)14-19(27-13)29(10-24-14)21-16(31)15(30)17(35-21)20(32)25-12-6-7-12/h10-12,15-17,21,30-31H,4-9H2,1H3,(H,25,32)(H2,23,26,27).

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-(cyclopropylmethyl)carbamate?

methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 485.50 g/mol, XLogP of -0.86, 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-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 75311789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).