[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate

C29H30BrN6O9PS — CID 70981071

About [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate

[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate (PubChem CID 70981071) has the molecular formula C29H30BrN6O9PS and a molecular weight of 749.54 g/mol. Its IUPAC name is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate.

Molecular Properties

• Compound Name: [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate
• PubChem CID: 70981071
• Molecular Formula: C29H30BrN6O9PS
• Molecular Weight: 749.54 g/mol
• Exact Mass: 748.07
• IUPAC Name: [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate
• SMILES: CC(OC(=O)c1cccc(OP(=O)(O)O)c1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H30BrN6O9PS/c1-16(44-28(38)18-3-2-4-19(11-18)45-46(39,40)41)27(37)35-8-5-17(6-9-35)7-10-36-26-24(25(31)32-14-33-26)34-29(36)47-23-13-22-21(12-20(23)30)42-15-43-22/h2-4,11-14,16-17H,5-10,15H2,1H3,(H2,31,32,33)(H2,39,40,41)
• InChIKey: BXAUZWTYLZEZKO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 201.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate?

The IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate (CID 70981071) is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate.

What is the SMILES notation for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate?

The canonical SMILES for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate is CC(OC(=O)c1cccc(OP(=O)(O)O)c1)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.

What is the InChIKey of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate?

The InChIKey is BXAUZWTYLZEZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN6O9PS/c1-16(44-28(38)18-3-2-4-19(11-18)45-46(39,40)41)27(37)35-8-5-17(6-9-35)7-10-36-26-24(25(31)32-14-33-26)34-29(36)47-23-13-22-21(12-20(23)30)42-15-43-22/h2-4,11-14,16-17H,5-10,15H2,1H3,(H2,31,32,33)(H2,39,40,41).

What are the key properties of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate?

[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate has a molecular weight of 749.54 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 3-phosphonooxybenzoate is sourced from PubChem (CID 70981071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).