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

C29H45N7O7 — CID 123747309

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

ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 123747309) has the molecular formula C29H45N7O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 123747309
• Molecular Formula: C29H45N7O7
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.34
• IUPAC Name: ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: CC.Nc1nc(CCCC2CCN(C(=O)OCC3CCOC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O
• InChI: InChI=1S/C27H39N7O7.C2H6/c28-23-19-24(34(14-29-19)26-21(36)20(35)22(41-26)25(37)30-17-4-5-17)32-18(31-23)3-1-2-15-6-9-33(10-7-15)27(38)40-13-16-8-11-39-12-16;1-2/h14-17,20-22,26,35-36H,1-13H2,(H,30,37)(H2,28,31,32);1-2H3/t16?,20-,21?,22+,26-;/m1./s1
• InChIKey: UPGDRWULKMKCNC-UYIANSPPSA-N
• XLogP: 1.54
• TPSA: 187.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 123747309) is ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

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

The canonical SMILES for ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is CC.Nc1nc(CCCC2CCN(C(=O)OCC3CCOC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.

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

The InChIKey is UPGDRWULKMKCNC-UYIANSPPSA-N. The full InChI is InChI=1S/C27H39N7O7.C2H6/c28-23-19-24(34(14-29-19)26-21(36)20(35)22(41-26)25(37)30-17-4-5-17)32-18(31-23)3-1-2-15-6-9-33(10-7-15)27(38)40-13-16-8-11-39-12-16;1-2/h14-17,20-22,26,35-36H,1-13H2,(H,30,37)(H2,28,31,32);1-2H3/t16?,20-,21?,22+,26-;/m1./s1.

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

ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;oxolan-3-ylmethyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 123747309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).