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

C26H36N8O7 — CID 58092463

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

(5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 58092463) has the molecular formula C26H36N8O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is (5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 58092463
• Molecular Formula: C26H36N8O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.27
• IUPAC Name: (5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: Nc1nc(CCCC2CCN(C(=O)OC3CNC(=O)C3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O
• InChI: InChI=1S/C26H36N8O7/c27-22-18-23(34(12-29-18)25-20(37)19(36)21(41-25)24(38)30-14-4-5-14)32-16(31-22)3-1-2-13-6-8-33(9-7-13)26(39)40-15-10-17(35)28-11-15/h12-15,19-21,25,36-37H,1-11H2,(H,28,35)(H,30,38)(H2,27,31,32)/t15?,19-,20?,21+,25-/m1/s1
• InChIKey: OINRVVWLQZVSPQ-IAGDDOMTSA-N
• XLogP: -0.63
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• 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	-0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 58092463) is (5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,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) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate?

The canonical SMILES for (5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is Nc1nc(CCCC2CCN(C(=O)OC3CNC(=O)C3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.

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

The InChIKey is OINRVVWLQZVSPQ-IAGDDOMTSA-N. The full InChI is InChI=1S/C26H36N8O7/c27-22-18-23(34(12-29-18)25-20(37)19(36)21(41-25)24(38)30-14-4-5-14)32-16(31-22)3-1-2-13-6-8-33(9-7-13)26(39)40-15-10-17(35)28-11-15/h12-15,19-21,25,36-37H,1-11H2,(H,28,35)(H,30,38)(H2,27,31,32)/t15?,19-,20?,21+,25-/m1/s1.

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

(5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,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 -0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxopyrrolidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 58092463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).