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

C24H34N8O6 — CID 58860549

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

2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate (PubChem CID 58860549) has the molecular formula C24H34N8O6 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
• PubChem CID: 58860549
• Molecular Formula: C24H34N8O6
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN4CCN(C(=O)OCC(C)C)CC4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C24H34N8O6/c1-4-26-22(35)19-17(33)18(34)23(38-19)32-13-27-16-20(25)28-15(29-21(16)32)6-5-7-30-8-10-31(11-9-30)24(36)37-12-14(2)3/h13-14,17-19,23,33-34H,4,7-12H2,1-3H3,(H,26,35)(H2,25,28,29)/t17-,18?,19+,23-/m1/s1
• InChIKey: PXRKBRPNIVONFD-HODFGBNWSA-N
• XLogP: -1.07
• TPSA: 181.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	-1.07
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-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate?

The IUPAC name of 2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate (CID 58860549) is 2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN4CCN(C(=O)OCC(C)C)CC4)nc32)C(O)[C@H]1O.

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

The InChIKey is PXRKBRPNIVONFD-HODFGBNWSA-N. The full InChI is InChI=1S/C24H34N8O6/c1-4-26-22(35)19-17(33)18(34)23(38-19)32-13-27-16-20(25)28-15(29-21(16)32)6-5-7-30-8-10-31(11-9-30)24(36)37-12-14(2)3/h13-14,17-19,23,33-34H,4,7-12H2,1-3H3,(H,26,35)(H2,25,28,29)/t17-,18?,19+,23-/m1/s1.

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

2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate has a molecular weight of 530.59 g/mol, XLogP of -1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 58860549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).