[2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate

C39H59N9O10S — CID 126576585

About [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate

[2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate (PubChem CID 126576585) has the molecular formula C39H59N9O10S and a molecular weight of 846.02 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate.

Molecular Properties

• Compound Name: [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate
• PubChem CID: 126576585
• Molecular Formula: C39H59N9O10S
• Molecular Weight: 846.02 g/mol
• Exact Mass: 845.41
• IUPAC Name: [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate
• SMILES: CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CSCC(COC(C)=O)COC(C)=O)NC(=O)OC(C)(C)C)cc3)c2n1
• InChI: InChI=1S/C39H59N9O10S/c1-10-11-16-41-35-46-31(40)30-32(47-35)48(36(53)45-30)17-25-12-14-27(15-13-25)42-33(51)28(20-57-38(4,5)6)43-34(52)29(44-37(54)58-39(7,8)9)22-59-21-26(18-55-23(2)49)19-56-24(3)50/h12-15,26,28-29H,10-11,16-22H2,1-9H3,(H,42,51)(H,43,52)(H,44,54)(H,45,53)(H3,40,41,46,47)/t28-,29-/m0/s1
• InChIKey: HUEVODZLPGDTAO-VMPREFPWSA-N
• XLogP: 3.57
• TPSA: 259.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.02
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate?

The IUPAC name of [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate (CID 126576585) is [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate.

What is the SMILES notation for [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate?

The canonical SMILES for [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CSCC(COC(C)=O)COC(C)=O)NC(=O)OC(C)(C)C)cc3)c2n1.

What is the InChIKey of [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate?

The InChIKey is HUEVODZLPGDTAO-VMPREFPWSA-N. The full InChI is InChI=1S/C39H59N9O10S/c1-10-11-16-41-35-46-31(40)30-32(47-35)48(36(53)45-30)17-25-12-14-27(15-13-25)42-33(51)28(20-57-38(4,5)6)43-34(52)29(44-37(54)58-39(7,8)9)22-59-21-26(18-55-23(2)49)19-56-24(3)50/h12-15,26,28-29H,10-11,16-22H2,1-9H3,(H,42,51)(H,43,52)(H,44,54)(H,45,53)(H3,40,41,46,47)/t28-,29-/m0/s1.

What are the key properties of [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate?

[2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate has a molecular weight of 846.02 g/mol, XLogP of 3.57, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(acetyloxymethyl)-3-[(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]sulfanylpropyl] acetate is sourced from PubChem (CID 126576585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).