(1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate

C26H36N8O7 — CID 70915077

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

(1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 70915077) has the molecular formula C26H36N8O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is (1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 70915077
• Molecular Formula: C26H36N8O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.27
• IUPAC Name: (1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: CN1CC(OC(=O)N2CCC(CCCc3nc(N)c4ncn([C@@H]5O[C@H](C(=O)NC6CC6)C(O)[C@@H]5O)c4n3)CC2)C1=O
• InChI: InChI=1S/C26H36N8O7/c1-32-11-15(24(32)38)40-26(39)33-9-7-13(8-10-33)3-2-4-16-30-21(27)17-22(31-16)34(12-28-17)25-19(36)18(35)20(41-25)23(37)29-14-5-6-14/h12-15,18-20,25,35-36H,2-11H2,1H3,(H,29,37)(H2,27,30,31)/t15?,18?,19-,20-,25+/m0/s1
• InChIKey: QTBDVCQJPVZDKT-LRNSCBCGSA-N
• XLogP: -0.68
• TPSA: 198.26 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	572.62
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 70915077) is (1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

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

The canonical SMILES for (1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is CN1CC(OC(=O)N2CCC(CCCc3nc(N)c4ncn([C@@H]5O[C@H](C(=O)NC6CC6)C(O)[C@@H]5O)c4n3)CC2)C1=O.

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

The InChIKey is QTBDVCQJPVZDKT-LRNSCBCGSA-N. The full InChI is InChI=1S/C26H36N8O7/c1-32-11-15(24(32)38)40-26(39)33-9-7-13(8-10-33)3-2-4-16-30-21(27)17-22(31-16)34(12-28-17)25-19(36)18(35)20(41-25)23(37)29-14-5-6-14/h12-15,18-20,25,35-36H,2-11H2,1H3,(H,29,37)(H2,27,30,31)/t15?,18?,19-,20-,25+/m0/s1.

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

(1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 572.62 g/mol, XLogP of -0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 70915077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).