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

C29H30Br2N6O6 — CID 123628096

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

(2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 123628096) has the molecular formula C29H30Br2N6O6 and a molecular weight of 718.40 g/mol. Its IUPAC name is (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 123628096
• Molecular Formula: C29H30Br2N6O6
• Molecular Weight: 718.40 g/mol
• Exact Mass: 716.06
• IUPAC Name: (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: Nc1nc(C#CCC2CCN(C(=O)Oc3ccc(Br)cc3Br)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)CC2CC2)C(O)[C@@H]1O
• InChI: InChI=1S/C29H30Br2N6O6/c30-17-6-7-20(18(31)13-17)42-29(41)36-10-8-15(9-11-36)2-1-3-21-34-26(32)22-27(35-21)37(14-33-22)28-24(40)23(39)25(43-28)19(38)12-16-4-5-16/h6-7,13-16,23-25,28,39-40H,2,4-5,8-12H2,(H2,32,34,35)/t23?,24-,25+,28+/m0/s1
• InChIKey: PBWCSONHZTXRJN-XKMIWIHUSA-N
• XLogP: 3.57
• TPSA: 165.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.40
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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 (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 123628096) is (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

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

The canonical SMILES for (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Nc1nc(C#CCC2CCN(C(=O)Oc3ccc(Br)cc3Br)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)CC2CC2)C(O)[C@@H]1O.

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

The InChIKey is PBWCSONHZTXRJN-XKMIWIHUSA-N. The full InChI is InChI=1S/C29H30Br2N6O6/c30-17-6-7-20(18(31)13-17)42-29(41)36-10-8-15(9-11-36)2-1-3-21-34-26(32)22-27(35-21)37(14-33-22)28-24(40)23(39)25(43-28)19(38)12-16-4-5-16/h6-7,13-16,23-25,28,39-40H,2,4-5,8-12H2,(H2,32,34,35)/t23?,24-,25+,28+/m0/s1.

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

(2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 718.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dibromophenyl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(2-cyclopropylacetyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 123628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).