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

C27H40N8O6 — CID 70915089

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

pyrrolidin-3-ylmethyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 70915089) has the molecular formula C27H40N8O6 and a molecular weight of 572.67 g/mol. Its IUPAC name is pyrrolidin-3-ylmethyl 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: pyrrolidin-3-ylmethyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 70915089
• Molecular Formula: C27H40N8O6
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.31
• IUPAC Name: pyrrolidin-3-ylmethyl 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)OCC3CCNC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)[C@@H]1O
• InChI: InChI=1S/C27H40N8O6/c28-23-19-24(35(14-30-19)26-21(37)20(36)22(41-26)25(38)31-17-4-5-17)33-18(32-23)3-1-2-15-7-10-34(11-8-15)27(39)40-13-16-6-9-29-12-16/h14-17,20-22,26,29,36-37H,1-13H2,(H,31,38)(H2,28,32,33)/t16?,20?,21-,22-,26+/m0/s1
• InChIKey: OKEVXFOUKAJZDN-XFTUAUTQSA-N
• XLogP: 0.09
• TPSA: 189.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-ylmethyl 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 pyrrolidin-3-ylmethyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 70915089) is pyrrolidin-3-ylmethyl 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 pyrrolidin-3-ylmethyl 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 pyrrolidin-3-ylmethyl 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)OCC3CCNC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)[C@@H]1O.

What is the InChIKey of pyrrolidin-3-ylmethyl 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 OKEVXFOUKAJZDN-XFTUAUTQSA-N. The full InChI is InChI=1S/C27H40N8O6/c28-23-19-24(35(14-30-19)26-21(37)20(36)22(41-26)25(38)31-17-4-5-17)33-18(32-23)3-1-2-15-7-10-34(11-8-15)27(39)40-13-16-6-9-29-12-16/h14-17,20-22,26,29,36-37H,1-13H2,(H,31,38)(H2,28,32,33)/t16?,20?,21-,22-,26+/m0/s1.

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

pyrrolidin-3-ylmethyl 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 572.67 g/mol, XLogP of 0.09, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-3-ylmethyl 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 70915089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).