[2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate

C43H71N13O8S — CID 163848647

About [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate

[2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 163848647) has the molecular formula C43H71N13O8S and a molecular weight of 930.19 g/mol. Its IUPAC name is [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate
• PubChem CID: 163848647
• Molecular Formula: C43H71N13O8S
• Molecular Weight: 930.19 g/mol
• Exact Mass: 929.53
• IUPAC Name: [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate
• SMILES: CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CSCC(COC(C)=O)OC(C)=O)C(=O)NCCCNCCCCNCCCN)cc3)c2n1
• InChI: InChI=1S/C43H71N13O8S/c1-4-5-22-51-42-54-37(46)36-38(55-42)56(43(62)53-36)25-31-13-15-32(16-14-31)39(59)52-35(41(61)50-24-11-21-48-19-9-8-18-47-20-10-17-44)12-6-7-23-49-40(60)34(45)28-65-27-33(64-30(3)58)26-63-29(2)57/h13-16,33-35,47-48H,4-12,17-28,44-45H2,1-3H3,(H,49,60)(H,50,61)(H,52,59)(H,53,62)(H3,46,51,54,55)/t33?,34-,35-/m0/s1
• InChIKey: OSJXVGQPROSMSZ-ULVNQHIKSA-N
• XLogP: 0.72
• TPSA: 317.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.19
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate?

The IUPAC name of [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate (CID 163848647) is [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate.

What is the SMILES notation for [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate?

The canonical SMILES for [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CSCC(COC(C)=O)OC(C)=O)C(=O)NCCCNCCCCNCCCN)cc3)c2n1.

What is the InChIKey of [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate?

The InChIKey is OSJXVGQPROSMSZ-ULVNQHIKSA-N. The full InChI is InChI=1S/C43H71N13O8S/c1-4-5-22-51-42-54-37(46)36-38(55-42)56(43(62)53-36)25-31-13-15-32(16-14-31)39(59)52-35(41(61)50-24-11-21-48-19-9-8-18-47-20-10-17-44)12-6-7-23-49-40(60)34(45)28-65-27-33(64-30(3)58)26-63-29(2)57/h13-16,33-35,47-48H,4-12,17-28,44-45H2,1-3H3,(H,49,60)(H,50,61)(H,52,59)(H,53,62)(H3,46,51,54,55)/t33?,34-,35-/m0/s1.

What are the key properties of [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate?

[2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 930.19 g/mol, XLogP of 0.72, 34 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 163848647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).