N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C34H42N8O3 — CID 90981246

About N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 90981246) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 90981246
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(/N=N/CC4CCCCC4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H42N8O3/c1-2-28(43)38-26-18-27(31(45)30(26)44)42-21-36-29-32(39-34(40-33(29)42)41-37-19-22-12-6-3-7-13-22)35-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h4-5,8-11,14-17,21-22,25-27,30-31,44-45H,2-3,6-7,12-13,18-20H2,1H3,(H,38,43)(H,35,39,40)/b41-37+/t26-,27+,30+,31-/m0/s1
• InChIKey: OSBUDYGPEDSSHK-LRMBYXFTSA-N
• XLogP: 5.30
• TPSA: 149.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 90981246) is N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(/N=N/CC4CCCCC4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is OSBUDYGPEDSSHK-LRMBYXFTSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-2-28(43)38-26-18-27(31(45)30(26)44)42-21-36-29-32(39-34(40-33(29)42)41-37-19-22-12-6-3-7-13-22)35-20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h4-5,8-11,14-17,21-22,25-27,30-31,44-45H,2-3,6-7,12-13,18-20H2,1H3,(H,38,43)(H,35,39,40)/b41-37+/t26-,27+,30+,31-/m0/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 610.76 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 90981246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).