3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide

C21H20N6O4S — CID 70855439

IUPAC3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H20N6O4S/c1-2-23-17(28)5-6-27-20-18(19(22)24-10-25-20)26-21(27)32-16-9-15-14(30-11-31-15)8-12(16)13-4-3-7-29-13/h3-4,7-10H,2,5-6,11H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyNGCXTNCQHJRSIR-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.07
Rot. Bonds7

About 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide

3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide (PubChem CID 70855439) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
PubChem CID70855439
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC Name3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide
SMILESCCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H20N6O4S/c1-2-23-17(28)5-6-27-20-18(19(22)24-10-25-20)26-21(27)32-16-9-15-14(30-11-31-15)8-12(16)13-4-3-7-29-13/h3-4,7-10H,2,5-6,11H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyNGCXTNCQHJRSIR-UHFFFAOYSA-N
XLogP3.07
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide (CID 70855439) is 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide is CCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
The InChIKey is NGCXTNCQHJRSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-2-23-17(28)5-6-27-20-18(19(22)24-10-25-20)26-21(27)32-16-9-15-14(30-11-31-15)8-12(16)13-4-3-7-29-13/h3-4,7-10H,2,5-6,11H2,1H3,(H,23,28)(H2,22,24,25).
What are the key properties of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide?
3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide has a molecular weight of 452.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropanamide is sourced from PubChem (CID 70855439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).