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

C29H45N7O7 — CID 123740104

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

ethane;(3-oxocyclopentyl)methyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 123740104) has the molecular formula C29H45N7O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is ethane;(3-oxocyclopentyl)methyl 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;(3-oxocyclopentyl)methyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 123740104
• Molecular Formula: C29H45N7O7
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.34
• IUPAC Name: ethane;(3-oxocyclopentyl)methyl 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)OCC5CCC(=O)C5)CC4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C27H39N7O7.C2H6/c1-2-29-25(38)22-20(36)21(37)26(41-22)34-14-30-19-23(28)31-18(32-24(19)34)5-3-4-15-8-10-33(11-9-15)27(39)40-13-16-6-7-17(35)12-16;1-2/h14-16,20-22,26,36-37H,2-13H2,1H3,(H,29,38)(H2,28,31,32);1-2H3/t16?,20-,21?,22+,26-;/m1./s1
• InChIKey: UPYFSUYRWYRDJI-UYIANSPPSA-N
• XLogP: 1.73
• TPSA: 195.02 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	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;(3-oxocyclopentyl)methyl 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;(3-oxocyclopentyl)methyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 123740104) is ethane;(3-oxocyclopentyl)methyl 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;(3-oxocyclopentyl)methyl 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;(3-oxocyclopentyl)methyl 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)OCC5CCC(=O)C5)CC4)nc32)C(O)[C@H]1O.

What is the InChIKey of ethane;(3-oxocyclopentyl)methyl 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 UPYFSUYRWYRDJI-UYIANSPPSA-N. The full InChI is InChI=1S/C27H39N7O7.C2H6/c1-2-29-25(38)22-20(36)21(37)26(41-22)34-14-30-19-23(28)31-18(32-24(19)34)5-3-4-15-8-10-33(11-9-15)27(39)40-13-16-6-7-17(35)12-16;1-2/h14-16,20-22,26,36-37H,2-13H2,1H3,(H,29,38)(H2,28,31,32);1-2H3/t16?,20-,21?,22+,26-;/m1./s1.

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

ethane;(3-oxocyclopentyl)methyl 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 603.72 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3-oxocyclopentyl)methyl 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 123740104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).