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

C20H24IN7O4S — CID 25070514

IUPAC6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCCCC(=O)NO
InChIInChI=1S/C20H24IN7O4S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-26-17-18(22)24-10-25-19(17)28(20)7-6-23-5-3-1-2-4-16(29)27-30/h8-10,23,30H,1-7,11H2,(H,27,29)(H2,22,24,25)
InChIKeyQJRZURHQCSFCDN-UHFFFAOYSA-N
MW585.43 g/mol
LogP2.55
Rot. Bonds11

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

6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide (PubChem CID 25070514) has the molecular formula C20H24IN7O4S and a molecular weight of 585.43 g/mol. Its IUPAC name is 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide
PubChem CID25070514
Molecular FormulaC20H24IN7O4S
Molecular Weight585.43 g/mol
Exact Mass585.07
IUPAC Name6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCCCC(=O)NO
InChIInChI=1S/C20H24IN7O4S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-26-17-18(22)24-10-25-19(17)28(20)7-6-23-5-3-1-2-4-16(29)27-30/h8-10,23,30H,1-7,11H2,(H,27,29)(H2,22,24,25)
InChIKeyQJRZURHQCSFCDN-UHFFFAOYSA-N
XLogP2.55
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.43
LogP ≤ 52.55
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 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide (CID 25070514) is 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCNCCCCCC(=O)NO.
What is the InChIKey of 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide?
The InChIKey is QJRZURHQCSFCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN7O4S/c21-12-8-13-14(32-11-31-13)9-15(12)33-20-26-17-18(22)24-10-25-19(17)28(20)7-6-23-5-3-1-2-4-16(29)27-30/h8-10,23,30H,1-7,11H2,(H,27,29)(H2,22,24,25).
What are the key properties of 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide?
6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide has a molecular weight of 585.43 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 25070514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).