(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C29H33N7O7 — CID 88978452

About (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 88978452) has the molecular formula C29H33N7O7 and a molecular weight of 591.63 g/mol. Its IUPAC name is (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 88978452
• Molecular Formula: C29H33N7O7
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.24
• IUPAC Name: (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: COc1ccccc1OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)C(O)C4O)c3n2)CC1
• InChI: InChI=1S/C29H33N7O7/c1-41-18-6-2-3-7-19(18)42-29(40)35-13-11-16(12-14-35)5-4-8-20-33-25(30)21-26(34-20)36(15-31-21)28-23(38)22(37)24(43-28)27(39)32-17-9-10-17/h2-3,6-7,15-17,22-24,28,37-38H,5,9-14H2,1H3,(H,32,39)(H2,30,33,34)/t22?,23?,24-,28+/m0/s1
• InChIKey: BDFIZRVIYBEOQS-OUZJGAADSA-N
• XLogP: 0.97
• TPSA: 187.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 88978452) is (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is COc1ccccc1OC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)C(O)C4O)c3n2)CC1.

What is the InChIKey of (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is BDFIZRVIYBEOQS-OUZJGAADSA-N. The full InChI is InChI=1S/C29H33N7O7/c1-41-18-6-2-3-7-19(18)42-29(40)35-13-11-16(12-14-35)5-4-8-20-33-25(30)21-26(34-20)36(15-31-21)28-23(38)22(37)24(43-28)27(39)32-17-9-10-17/h2-3,6-7,15-17,22-24,28,37-38H,5,9-14H2,1H3,(H,32,39)(H2,30,33,34)/t22?,23?,24-,28+/m0/s1.

What are the key properties of (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 591.63 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 88978452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).