tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C26H33BrN7O5S+ — CID 59031932

About tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 59031932) has the molecular formula C26H33BrN7O5S+ and a molecular weight of 635.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59031932
• Molecular Formula: C26H33BrN7O5S+
• Molecular Weight: 635.57 g/mol
• Exact Mass: 634.14
• IUPAC Name: tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC(C[n+]2c(Sc3cc4c(cc3Br)OCO4)[nH]c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H32BrN7O5S/c1-14(31-25(36)39-26(2,3)4)23(35)33-7-5-6-15(10-33)11-34-22-20(21(28)29-12-30-22)32-24(34)40-19-9-18-17(8-16(19)27)37-13-38-18/h8-9,12,14-15H,5-7,10-11,13H2,1-4H3,(H3,28,29,30,31,36)/p+1/t14-,15?/m0/s1
• InChIKey: RMNXNEIJQQVGPA-MLCCFXAWSA-O
• XLogP: 3.62
• TPSA: 148.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 59031932) is tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC(C[n+]2c(Sc3cc4c(cc3Br)OCO4)[nH]c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is RMNXNEIJQQVGPA-MLCCFXAWSA-O. The full InChI is InChI=1S/C26H32BrN7O5S/c1-14(31-25(36)39-26(2,3)4)23(35)33-7-5-6-15(10-33)11-34-22-20(21(28)29-12-30-22)32-24(34)40-19-9-18-17(8-16(19)27)37-13-38-18/h8-9,12,14-15H,5-7,10-11,13H2,1-4H3,(H3,28,29,30,31,36)/p+1/t14-,15?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 635.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[3-[[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-9-ium-9-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59031932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).