6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide

C35H39N9O5 — CID 10122494

About 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide

6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide (PubChem CID 10122494) has the molecular formula C35H39N9O5 and a molecular weight of 665.76 g/mol. Its IUPAC name is 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide
• PubChem CID: 10122494
• Molecular Formula: C35H39N9O5
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.31
• IUPAC Name: 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCCNc4ccccn4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C35H39N9O5/c1-2-36-33(47)29-27(45)28(46)35(49-29)44-21-41-26-30(40-20-24(22-12-5-3-6-13-22)23-14-7-4-8-15-23)42-31(43-32(26)44)34(48)39-19-11-18-38-25-16-9-10-17-37-25/h3-10,12-17,21,24,27-29,35,45-46H,2,11,18-20H2,1H3,(H,36,47)(H,37,38)(H,39,48)(H,40,42,43)/t27-,28+,29-,35+/m0/s1
• InChIKey: NZLDCINKSRAJSR-LQHHRKQYSA-N
• XLogP: 2.45
• TPSA: 188.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide?

The IUPAC name of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide (CID 10122494) is 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide.

What is the SMILES notation for 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide?

The canonical SMILES for 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCCNc4ccccn4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide?

The InChIKey is NZLDCINKSRAJSR-LQHHRKQYSA-N. The full InChI is InChI=1S/C35H39N9O5/c1-2-36-33(47)29-27(45)28(46)35(49-29)44-21-41-26-30(40-20-24(22-12-5-3-6-13-22)23-14-7-4-8-15-23)42-31(43-32(26)44)34(48)39-19-11-18-38-25-16-9-10-17-37-25/h3-10,12-17,21,24,27-29,35,45-46H,2,11,18-20H2,1H3,(H,36,47)(H,37,38)(H,39,48)(H,40,42,43)/t27-,28+,29-,35+/m0/s1.

What are the key properties of 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide?

6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide has a molecular weight of 665.76 g/mol, XLogP of 2.45, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[3-(pyridin-2-ylamino)propyl]purine-2-carboxamide is sourced from PubChem (CID 10122494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).