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

C26H36N8O7 — CID 70915449

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

(1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 70915449) has the molecular formula C26H36N8O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is (1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 70915449
• Molecular Formula: C26H36N8O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.27
• IUPAC Name: (1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• SMILES: CN1CC(COC(=O)N2CCC(Cc3nc(N)c4ncn([C@@H]5O[C@H](C(=O)NC6CC6)C(O)C5O)c4n3)CC2)CC1=O
• InChI: InChI=1S/C26H36N8O7/c1-32-10-14(9-17(32)35)11-40-26(39)33-6-4-13(5-7-33)8-16-30-22(27)18-23(31-16)34(12-28-18)25-20(37)19(36)21(41-25)24(38)29-15-2-3-15/h12-15,19-21,25,36-37H,2-11H2,1H3,(H,29,38)(H2,27,30,31)/t14?,19?,20?,21-,25+/m0/s1
• InChIKey: YQEUYNGIHFQBRO-KAJRWGCOSA-N
• XLogP: -0.82
• TPSA: 198.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (CID 70915449) is (1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for (1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate is CN1CC(COC(=O)N2CCC(Cc3nc(N)c4ncn([C@@H]5O[C@H](C(=O)NC6CC6)C(O)C5O)c4n3)CC2)CC1=O.

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

The InChIKey is YQEUYNGIHFQBRO-KAJRWGCOSA-N. The full InChI is InChI=1S/C26H36N8O7/c1-32-10-14(9-17(32)35)11-40-26(39)33-6-4-13(5-7-33)8-16-30-22(27)18-23(31-16)34(12-28-18)25-20(37)19(36)21(41-25)24(38)29-15-2-3-15/h12-15,19-21,25,36-37H,2-11H2,1H3,(H,29,38)(H2,27,30,31)/t14?,19?,20?,21-,25+/m0/s1.

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

(1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 572.62 g/mol, XLogP of -0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-5-oxopyrrolidin-3-yl)methyl 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70915449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).