N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide

C22H25N7O4S3 — CID 70855350

IUPACN-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NCCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H25N7O4S3/c1-13(2)10-36(30,31)27-4-3-6-29-20-18(19(23)25-11-26-20)28-22(29)35-17-9-16-15(32-12-33-16)8-14(17)21-24-5-7-34-21/h5,7-9,11,13,27H,3-4,6,10,12H2,1-2H3,(H2,23,25,26)
InChIKeyLYGLJMFKNYUEKD-UHFFFAOYSA-N
MW547.69 g/mol
LogP3.38
Rot. Bonds10

About N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide

N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide (PubChem CID 70855350) has the molecular formula C22H25N7O4S3 and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide
PubChem CID70855350
Molecular FormulaC22H25N7O4S3
Molecular Weight547.69 g/mol
Exact Mass547.11
IUPAC NameN-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NCCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C22H25N7O4S3/c1-13(2)10-36(30,31)27-4-3-6-29-20-18(19(23)25-11-26-20)28-22(29)35-17-9-16-15(32-12-33-16)8-14(17)21-24-5-7-34-21/h5,7-9,11,13,27H,3-4,6,10,12H2,1-2H3,(H2,23,25,26)
InChIKeyLYGLJMFKNYUEKD-UHFFFAOYSA-N
XLogP3.38
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide (CID 70855350) is N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NCCCn1c(Sc2cc3c(cc2-c2nccs2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide?
The InChIKey is LYGLJMFKNYUEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S3/c1-13(2)10-36(30,31)27-4-3-6-29-20-18(19(23)25-11-26-20)28-22(29)35-17-9-16-15(32-12-33-16)8-14(17)21-24-5-7-34-21/h5,7-9,11,13,27H,3-4,6,10,12H2,1-2H3,(H2,23,25,26).
What are the key properties of N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide?
N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide has a molecular weight of 547.69 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-8-[[6-(1,3-thiazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]propyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 70855350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).