N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide

C22H23BrN6O4S — CID 59580985

IUPACN-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(NC(C)=O)C1CC1
InChIInChI=1S/C22H23BrN6O4S/c1-11(30)26-15(13-3-4-13)5-6-29-21-19(20(24-9-25-21)27-12(2)31)28-22(29)34-18-8-17-16(7-14(18)23)32-10-33-17/h7-9,13,15H,3-6,10H2,1-2H3,(H,26,30)(H,24,25,27,31)
InChIKeyFVUIZRDTVATUEV-UHFFFAOYSA-N
MW547.44 g/mol
LogP3.73
Rot. Bonds8

About N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide

N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide (PubChem CID 59580985) has the molecular formula C22H23BrN6O4S and a molecular weight of 547.44 g/mol. Its IUPAC name is N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide
PubChem CID59580985
Molecular FormulaC22H23BrN6O4S
Molecular Weight547.44 g/mol
Exact Mass546.07
IUPAC NameN-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(NC(C)=O)C1CC1
InChIInChI=1S/C22H23BrN6O4S/c1-11(30)26-15(13-3-4-13)5-6-29-21-19(20(24-9-25-21)27-12(2)31)28-22(29)34-18-8-17-16(7-14(18)23)32-10-33-17/h7-9,13,15H,3-6,10H2,1-2H3,(H,26,30)(H,24,25,27,31)
InChIKeyFVUIZRDTVATUEV-UHFFFAOYSA-N
XLogP3.73
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide?
The IUPAC name of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide (CID 59580985) is N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide is CC(=O)Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC(NC(C)=O)C1CC1.
What is the InChIKey of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide?
The InChIKey is FVUIZRDTVATUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O4S/c1-11(30)26-15(13-3-4-13)5-6-29-21-19(20(24-9-25-21)27-12(2)31)28-22(29)34-18-8-17-16(7-14(18)23)32-10-33-17/h7-9,13,15H,3-6,10H2,1-2H3,(H,26,30)(H,24,25,27,31).
What are the key properties of N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide?
N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide has a molecular weight of 547.44 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-acetamido-3-cyclopropylpropyl)-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-yl]acetamide is sourced from PubChem (CID 59580985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).