(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C29H36N8O4 — CID 67639912

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

(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 67639912) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 67639912
• Molecular Formula: C29H36N8O4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.29
• IUPAC Name: (2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCCN)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C29H36N8O4/c1-2-31-27(40)24-22(38)23(39)28(41-24)37-17-34-21-25(35-29(36-26(21)37)32-15-9-14-30)33-16-20(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20,22-24,28,38-39H,2,9,14-16,30H2,1H3,(H,31,40)(H2,32,33,35,36)/t22-,23+,24-,28+/m0/s1
• InChIKey: GVWIJMHTEQYKFG-NLJXWPIHSA-N
• XLogP: 1.59
• TPSA: 172.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 67639912) is (2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

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

The canonical SMILES for (2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCCN)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is GVWIJMHTEQYKFG-NLJXWPIHSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-2-31-27(40)24-22(38)23(39)28(41-24)37-17-34-21-25(35-29(36-26(21)37)32-15-9-14-30)33-16-20(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20,22-24,28,38-39H,2,9,14-16,30H2,1H3,(H,31,40)(H2,32,33,35,36)/t22-,23+,24-,28+/m0/s1.

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

(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 1.59, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 67639912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).