4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide

C16H15IN6O3S — CID 68653127

IUPAC4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
SMILESNC(=O)CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C16H15IN6O3S/c17-8-4-9-10(26-7-25-9)5-11(8)27-16-22-13-14(19)20-6-21-15(13)23(16)3-1-2-12(18)24/h4-6H,1-3,7H2,(H2,18,24)(H2,19,20,21)
InChIKeyCOLSSQZFYMIQEA-UHFFFAOYSA-N
MW498.31 g/mol
LogP2.16
Rot. Bonds6

About 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide

4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide (PubChem CID 68653127) has the molecular formula C16H15IN6O3S and a molecular weight of 498.31 g/mol. Its IUPAC name is 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide.

Molecular Properties

Compound Name4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
PubChem CID68653127
Molecular FormulaC16H15IN6O3S
Molecular Weight498.31 g/mol
Exact Mass498.00
IUPAC Name4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide
SMILESNC(=O)CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C16H15IN6O3S/c17-8-4-9-10(26-7-25-9)5-11(8)27-16-22-13-14(19)20-6-21-15(13)23(16)3-1-2-12(18)24/h4-6H,1-3,7H2,(H2,18,24)(H2,19,20,21)
InChIKeyCOLSSQZFYMIQEA-UHFFFAOYSA-N
XLogP2.16
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?
The IUPAC name of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide (CID 68653127) is 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide.
What is the SMILES notation for 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?
The canonical SMILES for 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide is NC(=O)CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?
The InChIKey is COLSSQZFYMIQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN6O3S/c17-8-4-9-10(26-7-25-9)5-11(8)27-16-22-13-14(19)20-6-21-15(13)23(16)3-1-2-12(18)24/h4-6H,1-3,7H2,(H2,18,24)(H2,19,20,21).
What are the key properties of 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide?
4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide has a molecular weight of 498.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanamide is sourced from PubChem (CID 68653127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).