N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide

C18H21IN6O3S2 — CID 122534173

IUPACN-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2I)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H21IN6O3S2/c1-2-30(26,27)23-5-3-6-25-17-15(16(20)21-10-22-17)24-18(25)29-14-9-13-11(4-7-28-13)8-12(14)19/h8-10,23H,2-7H2,1H3,(H2,20,21,22)
InChIKeyYDXVNWLOQDBQIF-UHFFFAOYSA-N
MW560.44 g/mol
LogP2.43
Rot. Bonds8

About N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide

N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide (PubChem CID 122534173) has the molecular formula C18H21IN6O3S2 and a molecular weight of 560.44 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
PubChem CID122534173
Molecular FormulaC18H21IN6O3S2
Molecular Weight560.44 g/mol
Exact Mass560.02
IUPAC NameN-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2I)CCO3)nc2c(N)ncnc21
InChIInChI=1S/C18H21IN6O3S2/c1-2-30(26,27)23-5-3-6-25-17-15(16(20)21-10-22-17)24-18(25)29-14-9-13-11(4-7-28-13)8-12(14)19/h8-10,23H,2-7H2,1H3,(H2,20,21,22)
InChIKeyYDXVNWLOQDBQIF-UHFFFAOYSA-N
XLogP2.43
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide?
The IUPAC name of N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide (CID 122534173) is N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide?
The canonical SMILES for N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide is CCS(=O)(=O)NCCCn1c(Sc2cc3c(cc2I)CCO3)nc2c(N)ncnc21.
What is the InChIKey of N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide?
The InChIKey is YDXVNWLOQDBQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN6O3S2/c1-2-30(26,27)23-5-3-6-25-17-15(16(20)21-10-22-17)24-18(25)29-14-9-13-11(4-7-28-13)8-12(14)19/h8-10,23H,2-7H2,1H3,(H2,20,21,22).
What are the key properties of N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide?
N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide has a molecular weight of 560.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide is sourced from PubChem (CID 122534173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).