4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide

C72H132N11O7P — CID 161244019

About 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide

4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide (PubChem CID 161244019) has the molecular formula C72H132N11O7P and a molecular weight of 1294.89 g/mol. Its IUPAC name is 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 161244019
• Molecular Formula: C72H132N11O7P
• Molecular Weight: 1294.89 g/mol
• Exact Mass: 1294.00
• IUPAC Name: 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide
• SMILES: CCCCCCCCCCCCCCCCOP(=O)(CCCN[C@@H](CCCCNC(=O)CNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1)C(=O)CCCCCCCCCNCCCN)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H132N11O7P/c1-4-7-10-12-14-16-18-20-22-24-26-31-35-41-57-89-91(88,90-58-42-36-32-27-25-23-21-19-17-15-13-11-8-5-2)59-44-56-76-64(65(84)46-37-33-29-28-30-34-39-52-75-53-43-51-73)45-38-40-55-77-66(85)60-79-70(86)63-49-47-62(48-50-63)61-83-69-67(80-72(83)87)68(74)81-71(82-69)78-54-9-6-3/h47-50,64,75-76H,4-46,51-61,73H2,1-3H3,(H,77,85)(H,79,86)(H,80,87)(H3,74,78,81,82)/t64-/m0/s1
• InChIKey: VAJROUZRSOZJKS-JVUALNACSA-N
• XLogP: 16.14
• TPSA: 262.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 65
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1294.89
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide (CID 161244019) is 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide is CCCCCCCCCCCCCCCCOP(=O)(CCCN[C@@H](CCCCNC(=O)CNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1)C(=O)CCCCCCCCCNCCCN)OCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide?

The InChIKey is VAJROUZRSOZJKS-JVUALNACSA-N. The full InChI is InChI=1S/C72H132N11O7P/c1-4-7-10-12-14-16-18-20-22-24-26-31-35-41-57-89-91(88,90-58-42-36-32-27-25-23-21-19-17-15-13-11-8-5-2)59-44-56-76-64(65(84)46-37-33-29-28-30-34-39-52-75-53-43-51-73)45-38-40-55-77-66(85)60-79-70(86)63-49-47-62(48-50-63)61-83-69-67(80-72(83)87)68(74)81-71(82-69)78-54-9-6-3/h47-50,64,75-76H,4-46,51-61,73H2,1-3H3,(H,77,85)(H,79,86)(H,80,87)(H3,74,78,81,82)/t64-/m0/s1.

What are the key properties of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide?

4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide has a molecular weight of 1294.89 g/mol, XLogP of 16.14, 65 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 161244019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).