2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide

C16H16IN7O4S — CID 25070513

IUPAC2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCC(=O)NO
InChIInChI=1S/C16H16IN7O4S/c17-8-3-9-10(28-7-27-9)4-11(8)29-16-22-13-14(18)20-6-21-15(13)24(16)2-1-19-5-12(25)23-26/h3-4,6,19,26H,1-2,5,7H2,(H,23,25)(H2,18,20,21)
InChIKeyKWVNWCSENWQNBZ-UHFFFAOYSA-N
MW529.32 g/mol
LogP0.99
Rot. Bonds7

About 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide

2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide (PubChem CID 25070513) has the molecular formula C16H16IN7O4S and a molecular weight of 529.32 g/mol. Its IUPAC name is 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide
PubChem CID25070513
Molecular FormulaC16H16IN7O4S
Molecular Weight529.32 g/mol
Exact Mass529.00
IUPAC Name2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCC(=O)NO
InChIInChI=1S/C16H16IN7O4S/c17-8-3-9-10(28-7-27-9)4-11(8)29-16-22-13-14(18)20-6-21-15(13)24(16)2-1-19-5-12(25)23-26/h3-4,6,19,26H,1-2,5,7H2,(H,23,25)(H2,18,20,21)
InChIKeyKWVNWCSENWQNBZ-UHFFFAOYSA-N
XLogP0.99
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.32
LogP ≤ 50.99
H-Bond Donors ≤ 54
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': 'iodine', '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 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide?
The IUPAC name of 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide (CID 25070513) is 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide?
The canonical SMILES for 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCC(=O)NO.
What is the InChIKey of 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide?
The InChIKey is KWVNWCSENWQNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN7O4S/c17-8-3-9-10(28-7-27-9)4-11(8)29-16-22-13-14(18)20-6-21-15(13)24(16)2-1-19-5-12(25)23-26/h3-4,6,19,26H,1-2,5,7H2,(H,23,25)(H2,18,20,21).
What are the key properties of 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide?
2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide has a molecular weight of 529.32 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyacetamide is sourced from PubChem (CID 25070513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).