3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide

C19H25N7O4S2 — CID 70855810

IUPAC3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
SMILESCCNS(=O)(=O)CCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H25N7O4S2/c1-4-23-32(27,28)7-5-6-26-18-16(17(20)21-10-22-18)24-19(26)31-15-9-14-13(29-11-30-14)8-12(15)25(2)3/h8-10,23H,4-7,11H2,1-3H3,(H2,20,21,22)
InChIKeyWJXZIPATIAVBLL-UHFFFAOYSA-N
MW479.59 g/mol
LogP1.68
Rot. Bonds9

About 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide

3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide (PubChem CID 70855810) has the molecular formula C19H25N7O4S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
PubChem CID70855810
Molecular FormulaC19H25N7O4S2
Molecular Weight479.59 g/mol
Exact Mass479.14
IUPAC Name3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
SMILESCCNS(=O)(=O)CCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C19H25N7O4S2/c1-4-23-32(27,28)7-5-6-26-18-16(17(20)21-10-22-18)24-19(26)31-15-9-14-13(29-11-30-14)8-12(15)25(2)3/h8-10,23H,4-7,11H2,1-3H3,(H2,20,21,22)
InChIKeyWJXZIPATIAVBLL-UHFFFAOYSA-N
XLogP1.68
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?
The IUPAC name of 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide (CID 70855810) is 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?
The canonical SMILES for 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide is CCNS(=O)(=O)CCCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?
The InChIKey is WJXZIPATIAVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4S2/c1-4-23-32(27,28)7-5-6-26-18-16(17(20)21-10-22-18)24-19(26)31-15-9-14-13(29-11-30-14)8-12(15)25(2)3/h8-10,23H,4-7,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide?
3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide has a molecular weight of 479.59 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide is sourced from PubChem (CID 70855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).