6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide

C20H23BrN6O5S — CID 25070189

IUPAC6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCOCCCCCC(=O)NO
InChIInChI=1S/C20H23BrN6O5S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-25-17-18(22)23-10-24-19(17)27(20)5-7-30-6-3-1-2-4-16(28)26-29/h8-10,29H,1-7,11H2,(H,26,28)(H2,22,23,24)
InChIKeyZJLHLNDVMNYNIX-UHFFFAOYSA-N
MW539.41 g/mol
LogP3.13
Rot. Bonds11

About 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide

6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide (PubChem CID 25070189) has the molecular formula C20H23BrN6O5S and a molecular weight of 539.41 g/mol. Its IUPAC name is 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
PubChem CID25070189
Molecular FormulaC20H23BrN6O5S
Molecular Weight539.41 g/mol
Exact Mass538.06
IUPAC Name6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCOCCCCCC(=O)NO
InChIInChI=1S/C20H23BrN6O5S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-25-17-18(22)23-10-24-19(17)27(20)5-7-30-6-3-1-2-4-16(28)26-29/h8-10,29H,1-7,11H2,(H,26,28)(H2,22,23,24)
InChIKeyZJLHLNDVMNYNIX-UHFFFAOYSA-N
XLogP3.13
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?
The IUPAC name of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide (CID 25070189) is 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?
The canonical SMILES for 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCOCCCCCC(=O)NO.
What is the InChIKey of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?
The InChIKey is ZJLHLNDVMNYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O5S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-25-17-18(22)23-10-24-19(17)27(20)5-7-30-6-3-1-2-4-16(28)26-29/h8-10,29H,1-7,11H2,(H,26,28)(H2,22,23,24).
What are the key properties of 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide?
6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide has a molecular weight of 539.41 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 25070189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).