9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

C16H14N6O2S — CID 87274714

IUPAC9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)OCO2
InChIInChI=1S/C16H14N6O2S/c1-2-9-5-10-11(24-8-23-10)6-12(9)25-16-21-13-14(18)19-7-20-15(13)22(16)4-3-17/h1,5-7H,3-4,8,17H2,(H2,18,19,20)
InChIKeyYMCCRIPIFPZVNP-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.23
Rot. Bonds4

About 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (PubChem CID 87274714) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
PubChem CID87274714
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)OCO2
InChIInChI=1S/C16H14N6O2S/c1-2-9-5-10-11(24-8-23-10)6-12(9)25-16-21-13-14(18)19-7-20-15(13)22(16)4-3-17/h1,5-7H,3-4,8,17H2,(H2,18,19,20)
InChIKeyYMCCRIPIFPZVNP-UHFFFAOYSA-N
XLogP1.23
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.23
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 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine (CID 87274714) is 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCN)OCO2.
What is the InChIKey of 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
The InChIKey is YMCCRIPIFPZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c1-2-9-5-10-11(24-8-23-10)6-12(9)25-16-21-13-14(18)19-7-20-15(13)22(16)4-3-17/h1,5-7H,3-4,8,17H2,(H2,18,19,20).
What are the key properties of 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine?
9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine has a molecular weight of 354.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 87274714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).