2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate

C17H17N5O4S — CID 59803555

IUPAC2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H17N5O4S/c1-9-5-11-12(26-8-25-11)6-13(9)27-17-21-14-15(18)19-7-20-16(14)22(17)3-4-24-10(2)23/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20)
InChIKeyPYIWUMOYUQSJIB-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.16
Rot. Bonds5

About 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate

2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate (PubChem CID 59803555) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
PubChem CID59803555
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H17N5O4S/c1-9-5-11-12(26-8-25-11)6-13(9)27-17-21-14-15(18)19-7-20-16(14)22(17)3-4-24-10(2)23/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20)
InChIKeyPYIWUMOYUQSJIB-UHFFFAOYSA-N
XLogP2.16
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?
The IUPAC name of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate (CID 59803555) is 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate.
What is the SMILES notation for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?
The canonical SMILES for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate is CC(=O)OCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?
The InChIKey is PYIWUMOYUQSJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-9-5-11-12(26-8-25-11)6-13(9)27-17-21-14-15(18)19-7-20-16(14)22(17)3-4-24-10(2)23/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate has a molecular weight of 387.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate is sourced from PubChem (CID 59803555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).