2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate

C42H69N9O6S — CID 74763251

About 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate

2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate (PubChem CID 74763251) has the molecular formula C42H69N9O6S and a molecular weight of 828.14 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
• PubChem CID: 74763251
• Molecular Formula: C42H69N9O6S
• Molecular Weight: 828.14 g/mol
• Exact Mass: 827.51
• IUPAC Name: 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)Nc1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1
• InChI: InChI=1S/C42H69N9O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(53)57-26-27-58-30-33(43)39(54)47-34(29-52)40(55)46-32-23-21-31(22-24-32)28-51-38-36(48-42(51)56)37(44)49-41(50-38)45-25-6-4-2/h21-24,33-34,52H,3-20,25-30,43H2,1-2H3,(H,46,55)(H,47,54)(H,48,56)(H3,44,45,49,50)/t33-,34+/m1/s1
• InChIKey: QMWZVIHFKRLSBO-NOCHOARKSA-N
• XLogP: 6.24
• TPSA: 232.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	828.14
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate (CID 74763251) is 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate.

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

The canonical SMILES for 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)Nc1ccc(Cn2c(=O)[nH]c3c(N)nc(NCCCC)nc32)cc1.

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

The InChIKey is QMWZVIHFKRLSBO-NOCHOARKSA-N. The full InChI is InChI=1S/C42H69N9O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(53)57-26-27-58-30-33(43)39(54)47-34(29-52)40(55)46-32-23-21-31(22-24-32)28-51-38-36(48-42(51)56)37(44)49-41(50-38)45-25-6-4-2/h21-24,33-34,52H,3-20,25-30,43H2,1-2H3,(H,46,55)(H,47,54)(H,48,56)(H3,44,45,49,50)/t33-,34+/m1/s1.

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

2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate has a molecular weight of 828.14 g/mol, XLogP of 6.24, 32 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate is sourced from PubChem (CID 74763251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).