(3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C27H32N6O6 — CID 70373117

About (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

(3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 70373117) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 70373117
• Molecular Formula: C27H32N6O6
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.24
• IUPAC Name: (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(OC(=O)N2CCC(CC#Cc3nc(N)c4ncn([C@@H]5O[C@H](CO)C(O)C5O)c4n3)CC2)cc1C
• InChI: InChI=1S/C27H32N6O6/c1-15-6-7-18(12-16(15)2)38-27(37)32-10-8-17(9-11-32)4-3-5-20-30-24(28)21-25(31-20)33(14-29-21)26-23(36)22(35)19(13-34)39-26/h6-7,12,14,17,19,22-23,26,34-36H,4,8-11,13H2,1-2H3,(H2,28,30,31)/t19-,22?,23?,26-/m1/s1
• InChIKey: WPYSOECEHWTEIQ-QCBCVPOISA-N
• XLogP: 1.29
• TPSA: 169.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	1.29
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-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 70373117) is (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(CC#Cc3nc(N)c4ncn([C@@H]5O[C@H](CO)C(O)C5O)c4n3)CC2)cc1C.

What is the InChIKey of (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is WPYSOECEHWTEIQ-QCBCVPOISA-N. The full InChI is InChI=1S/C27H32N6O6/c1-15-6-7-18(12-16(15)2)38-27(37)32-10-8-17(9-11-32)4-3-5-20-30-24(28)21-25(31-20)33(14-29-21)26-23(36)22(35)19(13-34)39-26/h6-7,12,14,17,19,22-23,26,34-36H,4,8-11,13H2,1-2H3,(H2,28,30,31)/t19-,22?,23?,26-/m1/s1.

What are the key properties of (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

(3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dimethylphenyl) 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 70373117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).