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

C28H33N7O6 — CID 88978451

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

(4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 88978451) has the molecular formula C28H33N7O6 and a molecular weight of 563.62 g/mol. Its IUPAC name is (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 88978451
• Molecular Formula: C28H33N7O6
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.25
• IUPAC Name: (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCN(C(=O)Oc5ccc(C)cc5)CC4)nc32)C(O)C1O
• InChI: InChI=1S/C28H33N7O6/c1-3-30-26(38)23-21(36)22(37)27(41-23)35-15-31-20-24(29)32-19(33-25(20)35)6-4-5-17-11-13-34(14-12-17)28(39)40-18-9-7-16(2)8-10-18/h7-10,15,17,21-23,27,36-37H,3,5,11-14H2,1-2H3,(H,30,38)(H2,29,32,33)/t21?,22?,23-,27+/m0/s1
• InChIKey: LVVYMGVBKMPZHE-CTIOHHFISA-N
• XLogP: 1.12
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	1.12
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 (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 88978451) is (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

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

The canonical SMILES for (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCC4CCN(C(=O)Oc5ccc(C)cc5)CC4)nc32)C(O)C1O.

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

The InChIKey is LVVYMGVBKMPZHE-CTIOHHFISA-N. The full InChI is InChI=1S/C28H33N7O6/c1-3-30-26(38)23-21(36)22(37)27(41-23)35-15-31-20-24(29)32-19(33-25(20)35)6-4-5-17-11-13-34(14-12-17)28(39)40-18-9-7-16(2)8-10-18/h7-10,15,17,21-23,27,36-37H,3,5,11-14H2,1-2H3,(H,30,38)(H2,29,32,33)/t21?,22?,23-,27+/m0/s1.

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

(4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 563.62 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 88978451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).