5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C34H44N8O5 — CID 20816812

About 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 20816812) has the molecular formula C34H44N8O5 and a molecular weight of 644.78 g/mol. Its IUPAC name is 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 20816812
• Molecular Formula: C34H44N8O5
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.34
• IUPAC Name: 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCCC(C)C)nc32)C(O)C1O
• InChI: InChI=1S/C34H44N8O5/c1-4-35-32(45)29-27(43)28(44)33(47-29)42-20-39-26-30(37-18-24(22-13-7-5-8-14-22)23-15-9-6-10-16-23)40-25(41-31(26)42)19-38-34(46)36-17-11-12-21(2)3/h5-10,13-16,20-21,24,27-29,33,43-44H,4,11-12,17-19H2,1-3H3,(H,35,45)(H2,36,38,46)(H,37,40,41)
• InChIKey: UNWHDUSXMUIRTQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 175.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 20816812) is 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)C1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCCC(C)C)nc32)C(O)C1O.

What is the InChIKey of 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is UNWHDUSXMUIRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O5/c1-4-35-32(45)29-27(43)28(44)33(47-29)42-20-39-26-30(37-18-24(22-13-7-5-8-14-22)23-15-9-6-10-16-23)40-25(41-31(26)42)19-38-34(46)36-17-11-12-21(2)3/h5-10,13-16,20-21,24,27-29,33,43-44H,4,11-12,17-19H2,1-3H3,(H,35,45)(H2,36,38,46)(H,37,40,41).

What are the key properties of 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 644.78 g/mol, XLogP of 3.06, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 20816812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).