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

C17H21N7O4S2 — CID 70855794

IUPAC2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H21N7O4S2/c1-19-30(25,26)5-4-24-16-14(15(18)20-8-21-16)22-17(24)29-13-7-12-11(27-9-28-12)6-10(13)23(2)3/h6-8,19H,4-5,9H2,1-3H3,(H2,18,20,21)
InChIKeyLDUBDPOWKPVSTA-UHFFFAOYSA-N
MW451.53 g/mol
LogP0.90
Rot. Bonds7

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

2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide (PubChem CID 70855794) has the molecular formula C17H21N7O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
PubChem CID70855794
Molecular FormulaC17H21N7O4S2
Molecular Weight451.53 g/mol
Exact Mass451.11
IUPAC Name2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C17H21N7O4S2/c1-19-30(25,26)5-4-24-16-14(15(18)20-8-21-16)22-17(24)29-13-7-12-11(27-9-28-12)6-10(13)23(2)3/h6-8,19H,4-5,9H2,1-3H3,(H2,18,20,21)
InChIKeyLDUBDPOWKPVSTA-UHFFFAOYSA-N
XLogP0.90
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 50.90
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 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
The IUPAC name of 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide (CID 70855794) is 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
The canonical SMILES for 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCn1c(Sc2cc3c(cc2N(C)C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
The InChIKey is LDUBDPOWKPVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4S2/c1-19-30(25,26)5-4-24-16-14(15(18)20-8-21-16)22-17(24)29-13-7-12-11(27-9-28-12)6-10(13)23(2)3/h6-8,19H,4-5,9H2,1-3H3,(H2,18,20,21).
What are the key properties of 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide has a molecular weight of 451.53 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 70855794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).