9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C19H19N7O3S — CID 121353024

About 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 121353024) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
• PubChem CID: 121353024
• Molecular Formula: C19H19N7O3S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.13
• IUPAC Name: 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
• SMILES: NCCCCn1c(Sc2cc3c(cc2-c2ncco2)OCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C19H19N7O3S/c20-3-1-2-5-26-17-15(16(21)23-9-24-17)25-19(26)30-14-8-13-12(28-10-29-13)7-11(14)18-22-4-6-27-18/h4,6-9H,1-3,5,10,20H2,(H2,21,23,24)
• InChIKey: XPKQHTIVTFJVAH-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 140.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

The IUPAC name of 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 121353024) is 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

What is the SMILES notation for 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

The canonical SMILES for 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is NCCCCn1c(Sc2cc3c(cc2-c2ncco2)OCO3)nc2c(N)ncnc21.

What is the InChIKey of 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

The InChIKey is XPKQHTIVTFJVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c20-3-1-2-5-26-17-15(16(21)23-9-24-17)25-19(26)30-14-8-13-12(28-10-29-13)7-11(14)18-22-4-6-27-18/h4,6-9H,1-3,5,10,20H2,(H2,21,23,24).

What are the key properties of 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?

9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 425.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-aminobutyl)-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 121353024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).