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

C24H34N8O6 — CID 70879929

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

tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate (PubChem CID 70879929) has the molecular formula C24H34N8O6 and a molecular weight of 530.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
• PubChem CID: 70879929
• Molecular Formula: C24H34N8O6
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.26
• IUPAC Name: tert-butyl 4-[3-[6-amino-9-[(2R,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)OC(C)(C)C)CC4)nc32)C(O)C1O
• InChI: InChI=1S/C24H34N8O6/c1-5-26-21(35)18-16(33)17(34)22(37-18)32-13-27-15-19(25)28-14(29-20(15)32)7-6-8-30-9-11-31(12-10-30)23(36)38-24(2,3)4/h13,16-18,22,33-34H,5,8-12H2,1-4H3,(H,26,35)(H2,25,28,29)/t16?,17?,18-,22+/m0/s1
• InChIKey: UTZQGGNZZKRAKL-PNXXNBOHSA-N
• XLogP: -0.93
• TPSA: 181.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	-0.93
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 tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate (CID 70879929) is tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[6-amino-9-[(2R,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)OC(C)(C)C)CC4)nc32)C(O)C1O.

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

The InChIKey is UTZQGGNZZKRAKL-PNXXNBOHSA-N. The full InChI is InChI=1S/C24H34N8O6/c1-5-26-21(35)18-16(33)17(34)22(37-18)32-13-27-15-19(25)28-14(29-20(15)32)7-6-8-30-9-11-31(12-10-30)23(36)38-24(2,3)4/h13,16-18,22,33-34H,5,8-12H2,1-4H3,(H,26,35)(H2,25,28,29)/t16?,17?,18-,22+/m0/s1.

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

tert-butyl 4-[3-[6-amino-9-[(2R,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 -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate is sourced from PubChem (CID 70879929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).