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

C27H38N8O7 — CID 70915100

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

(1-methyl-4-oxoazetidin-2-yl)methyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 70915100) has the molecular formula C27H38N8O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is (1-methyl-4-oxoazetidin-2-yl)methyl 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-4-oxoazetidin-2-yl)methyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 70915100
• Molecular Formula: C27H38N8O7
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.29
• IUPAC Name: (1-methyl-4-oxoazetidin-2-yl)methyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: CN1C(=O)CC1COC(=O)N1CCC(CCCc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)C(O)[C@@H]4O)c3n2)CC1
• InChI: InChI=1S/C27H38N8O7/c1-33-16(11-18(33)36)12-41-27(40)34-9-7-14(8-10-34)3-2-4-17-31-23(28)19-24(32-17)35(13-29-19)26-21(38)20(37)22(42-26)25(39)30-15-5-6-15/h13-16,20-22,26,37-38H,2-12H2,1H3,(H,30,39)(H2,28,31,32)/t16?,20?,21-,22-,26+/m0/s1
• InChIKey: MIGMTDASJBQZRZ-XFTUAUTQSA-N
• XLogP: -0.29
• TPSA: 198.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-oxoazetidin-2-yl)methyl 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-4-oxoazetidin-2-yl)methyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 70915100) is (1-methyl-4-oxoazetidin-2-yl)methyl 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-4-oxoazetidin-2-yl)methyl 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-4-oxoazetidin-2-yl)methyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is CN1C(=O)CC1COC(=O)N1CCC(CCCc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)C(O)[C@@H]4O)c3n2)CC1.

What is the InChIKey of (1-methyl-4-oxoazetidin-2-yl)methyl 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 MIGMTDASJBQZRZ-XFTUAUTQSA-N. The full InChI is InChI=1S/C27H38N8O7/c1-33-16(11-18(33)36)12-41-27(40)34-9-7-14(8-10-34)3-2-4-17-31-23(28)19-24(32-17)35(13-29-19)26-21(38)20(37)22(42-26)25(39)30-15-5-6-15/h13-16,20-22,26,37-38H,2-12H2,1H3,(H,30,39)(H2,28,31,32)/t16?,20?,21-,22-,26+/m0/s1.

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

(1-methyl-4-oxoazetidin-2-yl)methyl 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 586.65 g/mol, XLogP of -0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-4-oxoazetidin-2-yl)methyl 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 70915100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).