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

C23H31N7O7 — CID 58092525

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

methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate (PubChem CID 58092525) has the molecular formula C23H31N7O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate
• PubChem CID: 58092525
• Molecular Formula: C23H31N7O7
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.23
• IUPAC Name: methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate
• SMILES: CCOCCCN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)OC
• InChI: InChI=1S/C23H31N7O7/c1-3-36-11-5-10-29(23(34)35-2)9-4-6-14-27-19(24)15-20(28-14)30(12-25-15)22-17(32)16(31)18(37-22)21(33)26-13-7-8-13/h12-13,16-18,22,31-32H,3,5,7-11H2,1-2H3,(H,26,33)(H2,24,27,28)/t16?,17-,18-,22+/m0/s1
• InChIKey: QMMXCZKNWUWDDM-DMBUIRNCSA-N
• XLogP: -0.85
• TPSA: 187.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate (CID 58092525) is methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate.

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

The canonical SMILES for methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate is CCOCCCN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)OC.

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

The InChIKey is QMMXCZKNWUWDDM-DMBUIRNCSA-N. The full InChI is InChI=1S/C23H31N7O7/c1-3-36-11-5-10-29(23(34)35-2)9-4-6-14-27-19(24)15-20(28-14)30(12-25-15)22-17(32)16(31)18(37-22)21(33)26-13-7-8-13/h12-13,16-18,22,31-32H,3,5,7-11H2,1-2H3,(H,26,33)(H2,24,27,28)/t16?,17-,18-,22+/m0/s1.

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

methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate has a molecular weight of 517.54 g/mol, XLogP of -0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate is sourced from PubChem (CID 58092525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).