3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide

C17H14N6O3S — CID 90073357

IUPAC3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)OCO2
InChIInChI=1S/C17H14N6O3S/c1-2-9-5-10-11(26-8-25-10)6-12(9)27-17-22-14-15(19)20-7-21-16(14)23(17)4-3-13(18)24/h1,5-7H,3-4,8H2,(H2,18,24)(H2,19,20,21)
InChIKeyBJKRBQDIIBXXAN-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.15
Rot. Bonds5

About 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide

3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide (PubChem CID 90073357) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide.

Molecular Properties

Compound Name3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
PubChem CID90073357
Molecular FormulaC17H14N6O3S
Molecular Weight382.41 g/mol
Exact Mass382.08
IUPAC Name3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)OCO2
InChIInChI=1S/C17H14N6O3S/c1-2-9-5-10-11(26-8-25-10)6-12(9)27-17-22-14-15(19)20-7-21-16(14)23(17)4-3-13(18)24/h1,5-7H,3-4,8H2,(H2,18,24)(H2,19,20,21)
InChIKeyBJKRBQDIIBXXAN-UHFFFAOYSA-N
XLogP1.15
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide?
The IUPAC name of 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide (CID 90073357) is 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide.
What is the SMILES notation for 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide?
The canonical SMILES for 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)OCO2.
What is the InChIKey of 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide?
The InChIKey is BJKRBQDIIBXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S/c1-2-9-5-10-11(26-8-25-10)6-12(9)27-17-22-14-15(19)20-7-21-16(14)23(17)4-3-13(18)24/h1,5-7H,3-4,8H2,(H2,18,24)(H2,19,20,21).
What are the key properties of 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide?
3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide has a molecular weight of 382.41 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide is sourced from PubChem (CID 90073357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).