5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide

C23H26N6O5S2 — CID 51348674

IUPAC5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCCO3)o1
InChIInChI=1S/C23H26N6O5S2/c1-14-5-6-16(34-14)15-11-17-18(33-9-8-32-17)12-19(15)35-23-28-20-21(24)26-13-27-22(20)29(23)7-3-2-4-10-36(25,30)31/h5-6,11-13H,2-4,7-10H2,1H3,(H2,24,26,27)(H2,25,30,31)
InChIKeyWIXUYCBNZSJJLO-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.36
Rot. Bonds9

About 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide

5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide (PubChem CID 51348674) has the molecular formula C23H26N6O5S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
PubChem CID51348674
Molecular FormulaC23H26N6O5S2
Molecular Weight530.63 g/mol
Exact Mass530.14
IUPAC Name5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCCO3)o1
InChIInChI=1S/C23H26N6O5S2/c1-14-5-6-16(34-14)15-11-17-18(33-9-8-32-17)12-19(15)35-23-28-20-21(24)26-13-27-22(20)29(23)7-3-2-4-10-36(25,30)31/h5-6,11-13H,2-4,7-10H2,1H3,(H2,24,26,27)(H2,25,30,31)
InChIKeyWIXUYCBNZSJJLO-UHFFFAOYSA-N
XLogP3.36
TPSA161.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The IUPAC name of 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide (CID 51348674) is 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide.
What is the SMILES notation for 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The canonical SMILES for 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCCO3)o1.
What is the InChIKey of 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The InChIKey is WIXUYCBNZSJJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S2/c1-14-5-6-16(34-14)15-11-17-18(33-9-8-32-17)12-19(15)35-23-28-20-21(24)26-13-27-22(20)29(23)7-3-2-4-10-36(25,30)31/h5-6,11-13H,2-4,7-10H2,1H3,(H2,24,26,27)(H2,25,30,31).
What are the key properties of 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide has a molecular weight of 530.63 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-8-[[7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide is sourced from PubChem (CID 51348674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).