ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate

C27H43N7O7 — CID 123457002

About ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate

ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 123457002) has the molecular formula C27H43N7O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 123457002
• Molecular Formula: C27H43N7O7
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.32
• IUPAC Name: ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: CC.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CCCC4CCN(C(=O)OC5CCOC5)CC4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C25H37N7O7.C2H6/c1-2-27-23(35)20-18(33)19(34)24(39-20)32-13-28-17-21(26)29-16(30-22(17)32)5-3-4-14-6-9-31(10-7-14)25(36)38-15-8-11-37-12-15;1-2/h13-15,18-20,24,33-34H,2-12H2,1H3,(H,27,35)(H2,26,29,30);1-2H3/t15?,18-,19?,20+,24-;/m1./s1
• InChIKey: ZTOSRKRTXMKHIF-YVZVMPJASA-N
• XLogP: 1.15
• TPSA: 187.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate?

The IUPAC name of ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 123457002) is ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

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

The canonical SMILES for ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is CC.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CCCC4CCN(C(=O)OC5CCOC5)CC4)nc32)C(O)[C@H]1O.

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

The InChIKey is ZTOSRKRTXMKHIF-YVZVMPJASA-N. The full InChI is InChI=1S/C25H37N7O7.C2H6/c1-2-27-23(35)20-18(33)19(34)24(39-20)32-13-28-17-21(26)29-16(30-22(17)32)5-3-4-14-6-9-31(10-7-14)25(36)38-15-8-11-37-12-15;1-2/h13-15,18-20,24,33-34H,2-12H2,1H3,(H,27,35)(H2,26,29,30);1-2H3/t15?,18-,19?,20+,24-;/m1./s1.

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

ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;oxolan-3-yl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 123457002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).