(5-oxopyrrolidin-3-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 70915087

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

(5-oxopyrrolidin-3-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 70915087) has the molecular formula C27H38N8O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is (5-oxopyrrolidin-3-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: (5-oxopyrrolidin-3-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: 70915087
• Molecular Formula: C27H38N8O7
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.29
• IUPAC Name: (5-oxopyrrolidin-3-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: Nc1nc(CCCC2CCN(C(=O)OCC3CNC(=O)C3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)[C@@H]1O
• InChI: InChI=1S/C27H38N8O7/c28-23-19-24(35(13-30-19)26-21(38)20(37)22(42-26)25(39)31-16-4-5-16)33-17(32-23)3-1-2-14-6-8-34(9-7-14)27(40)41-12-15-10-18(36)29-11-15/h13-16,20-22,26,37-38H,1-12H2,(H,29,36)(H,31,39)(H2,28,32,33)/t15?,20?,21-,22-,26+/m0/s1
• InChIKey: TVTAVXGMYPJLMY-GOTXBHJSSA-N
• XLogP: -0.39
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• 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	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-3-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 (5-oxopyrrolidin-3-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 70915087) is (5-oxopyrrolidin-3-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 (5-oxopyrrolidin-3-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 (5-oxopyrrolidin-3-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 Nc1nc(CCCC2CCN(C(=O)OCC3CNC(=O)C3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)[C@@H]1O.

What is the InChIKey of (5-oxopyrrolidin-3-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 TVTAVXGMYPJLMY-GOTXBHJSSA-N. The full InChI is InChI=1S/C27H38N8O7/c28-23-19-24(35(13-30-19)26-21(38)20(37)22(42-26)25(39)31-16-4-5-16)33-17(32-23)3-1-2-14-6-8-34(9-7-14)27(40)41-12-15-10-18(36)29-11-15/h13-16,20-22,26,37-38H,1-12H2,(H,29,36)(H,31,39)(H2,28,32,33)/t15?,20?,21-,22-,26+/m0/s1.

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

(5-oxopyrrolidin-3-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 -0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxopyrrolidin-3-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 70915087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).