9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

C20H20N6O3S — CID 121353045

IUPAC9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCCNCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H20N6O3S/c1-2-22-5-6-26-19-17(18(21)23-10-24-19)25-20(26)30-16-9-15-14(28-11-29-15)8-12(16)13-4-3-7-27-13/h3-4,7-10,22H,2,5-6,11H2,1H3,(H2,21,23,24)
InChIKeyZDSVDMRRYBUGPH-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.16
Rot. Bonds7

About 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine

9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (PubChem CID 121353045) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
PubChem CID121353045
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine
SMILESCCNCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H20N6O3S/c1-2-22-5-6-26-19-17(18(21)23-10-24-19)25-20(26)30-16-9-15-14(28-11-29-15)8-12(16)13-4-3-7-27-13/h3-4,7-10,22H,2,5-6,11H2,1H3,(H2,21,23,24)
InChIKeyZDSVDMRRYBUGPH-UHFFFAOYSA-N
XLogP3.16
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The IUPAC name of 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine (CID 121353045) is 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The canonical SMILES for 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is CCNCCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
The InChIKey is ZDSVDMRRYBUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-2-22-5-6-26-19-17(18(21)23-10-24-19)25-20(26)30-16-9-15-14(28-11-29-15)8-12(16)13-4-3-7-27-13/h3-4,7-10,22H,2,5-6,11H2,1H3,(H2,21,23,24).
What are the key properties of 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine?
9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine has a molecular weight of 424.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(ethylamino)ethyl]-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-6-amine is sourced from PubChem (CID 121353045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).