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

C28H29F2N7O6 — CID 89077118

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

(3,4-difluorophenyl) 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 89077118) has the molecular formula C28H29F2N7O6 and a molecular weight of 597.58 g/mol. Its IUPAC name is (3,4-difluorophenyl) 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: (3,4-difluorophenyl) 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: 89077118
• Molecular Formula: C28H29F2N7O6
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.21
• IUPAC Name: (3,4-difluorophenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: Nc1nc(C#CCC2CCN(C(=O)Oc3ccc(F)c(F)c3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O
• InChI: InChI=1S/C28H29F2N7O6/c29-17-7-6-16(12-18(17)30)42-28(41)36-10-8-14(9-11-36)2-1-3-19-34-24(31)20-25(35-19)37(13-32-20)27-22(39)21(38)23(43-27)26(40)33-15-4-5-15/h6-7,12-15,21-23,27,38-39H,2,4-5,8-11H2,(H,33,40)(H2,31,34,35)/t21?,22?,23-,27+/m0/s1
• InChIKey: ZGZHZVLNVSDAFF-CTIOHHFISA-N
• XLogP: 1.24
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	1.24
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 (3,4-difluorophenyl) 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 (3,4-difluorophenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 89077118) is (3,4-difluorophenyl) 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 (3,4-difluorophenyl) 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 (3,4-difluorophenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Nc1nc(C#CCC2CCN(C(=O)Oc3ccc(F)c(F)c3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O.

What is the InChIKey of (3,4-difluorophenyl) 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 ZGZHZVLNVSDAFF-CTIOHHFISA-N. The full InChI is InChI=1S/C28H29F2N7O6/c29-17-7-6-16(12-18(17)30)42-28(41)36-10-8-14(9-11-36)2-1-3-19-34-24(31)20-25(35-19)37(13-32-20)27-22(39)21(38)23(43-27)26(40)33-15-4-5-15/h6-7,12-15,21-23,27,38-39H,2,4-5,8-11H2,(H,33,40)(H2,31,34,35)/t21?,22?,23-,27+/m0/s1.

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

(3,4-difluorophenyl) 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 597.58 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-difluorophenyl) 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 89077118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).