2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate

C49H81N9O8S — CID 90146221

About 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate

2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate (PubChem CID 90146221) has the molecular formula C49H81N9O8S and a molecular weight of 956.31 g/mol. Its IUPAC name is 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate.

Molecular Properties

• Compound Name: 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
• PubChem CID: 90146221
• Molecular Formula: C49H81N9O8S
• Molecular Weight: 956.31 g/mol
• Exact Mass: 955.59
• IUPAC Name: 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1
• InChI: InChI=1S/C49H81N9O8S/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-24-39(59)64-30-31-67-34-38(54-47(63)66-49(6,7)8)44(61)53-37(33-65-48(3,4)5)43(60)52-36-27-25-35(26-28-36)32-58-42-40(55-46(58)62)41(50)56-45(57-42)51-29-12-10-2/h25-28,37-38H,9-24,29-34H2,1-8H3,(H,52,60)(H,53,61)(H,54,63)(H,55,62)(H3,50,51,56,57)/t37-,38-/m0/s1
• InChIKey: NQBISSATPOFEGR-UWXQCODUSA-N
• XLogP: 8.85
• TPSA: 233.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.31
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The IUPAC name of 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate (CID 90146221) is 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate.

What is the SMILES notation for 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The canonical SMILES for 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1.

What is the InChIKey of 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The InChIKey is NQBISSATPOFEGR-UWXQCODUSA-N. The full InChI is InChI=1S/C49H81N9O8S/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-24-39(59)64-30-31-67-34-38(54-47(63)66-49(6,7)8)44(61)53-37(33-65-48(3,4)5)43(60)52-36-27-25-35(26-28-36)32-58-42-40(55-46(58)62)41(50)56-45(57-42)51-29-12-10-2/h25-28,37-38H,9-24,29-34H2,1-8H3,(H,52,60)(H,53,61)(H,54,63)(H,55,62)(H3,50,51,56,57)/t37-,38-/m0/s1.

What are the key properties of 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate?

2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate has a molecular weight of 956.31 g/mol, XLogP of 8.85, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate is sourced from PubChem (CID 90146221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).