(2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

C41H54N8O5 — CID 15403874

About (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

(2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (PubChem CID 15403874) has the molecular formula C41H54N8O5 and a molecular weight of 738.93 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
• PubChem CID: 15403874
• Molecular Formula: C41H54N8O5
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.42
• IUPAC Name: (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCCCNCCCCNCCCN)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H54N8O5/c1-51-33-16-12-31(13-17-33)41(30-10-4-3-5-11-30,32-14-18-34(52-2)19-15-32)53-27-36-35(50)26-37(54-36)49-29-48-38-39(46-28-47-40(38)49)45-25-9-24-44-22-7-6-21-43-23-8-20-42/h3-5,10-19,28-29,35-37,43-44,50H,6-9,20-27,42H2,1-2H3,(H,45,46,47)/t35-,36+,37+/m0/s1
• InChIKey: FTFACEDPBDQTSD-HKIDPNTFSA-N
• XLogP: 4.61
• TPSA: 162.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (CID 15403874) is (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCCCNCCCCNCCCN)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

The InChIKey is FTFACEDPBDQTSD-HKIDPNTFSA-N. The full InChI is InChI=1S/C41H54N8O5/c1-51-33-16-12-31(13-17-33)41(30-10-4-3-5-11-30,32-14-18-34(52-2)19-15-32)53-27-36-35(50)26-37(54-36)49-29-48-38-39(46-28-47-40(38)49)45-25-9-24-44-22-7-6-21-43-23-8-20-42/h3-5,10-19,28-29,35-37,43-44,50H,6-9,20-27,42H2,1-2H3,(H,45,46,47)/t35-,36+,37+/m0/s1.

What are the key properties of (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?

(2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol has a molecular weight of 738.93 g/mol, XLogP of 4.61, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is sourced from PubChem (CID 15403874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).