[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C33H40ClN5O7S — CID 170069556

IUPAC[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC(CCn1cnc2c(NC(=O)CCCSC(C)=O)nc(Cl)nc21)(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC
InChIInChI=1S/C33H40ClN5O7S/c1-9-33(44-8,18-45-26(43)17-32(6,7)27-21(3)15-20(2)16-24(27)46-22(4)40)12-13-39-19-35-28-29(37-31(34)38-30(28)39)36-25(42)11-10-14-47-23(5)41/h1,15-16,19H,10-14,17-18H2,2-8H3,(H,36,37,38,42)
InChIKeyDFZOYEYSDLWMIE-UHFFFAOYSA-N
MW686.23 g/mol
LogP5.34
Rot. Bonds15

About [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 170069556) has the molecular formula C33H40ClN5O7S and a molecular weight of 686.23 g/mol. Its IUPAC name is [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID170069556
Molecular FormulaC33H40ClN5O7S
Molecular Weight686.23 g/mol
Exact Mass685.23
IUPAC Name[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#CC(CCn1cnc2c(NC(=O)CCCSC(C)=O)nc(Cl)nc21)(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC
InChIInChI=1S/C33H40ClN5O7S/c1-9-33(44-8,18-45-26(43)17-32(6,7)27-21(3)15-20(2)16-24(27)46-22(4)40)12-13-39-19-35-28-29(37-31(34)38-30(28)39)36-25(42)11-10-14-47-23(5)41/h1,15-16,19H,10-14,17-18H2,2-8H3,(H,36,37,38,42)
InChIKeyDFZOYEYSDLWMIE-UHFFFAOYSA-N
XLogP5.34
TPSA151.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.23
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 170069556) is [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#CC(CCn1cnc2c(NC(=O)CCCSC(C)=O)nc(Cl)nc21)(COC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O)OC.
What is the InChIKey of [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is DFZOYEYSDLWMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O7S/c1-9-33(44-8,18-45-26(43)17-32(6,7)27-21(3)15-20(2)16-24(27)46-22(4)40)12-13-39-19-35-28-29(37-31(34)38-30(28)39)36-25(42)11-10-14-47-23(5)41/h1,15-16,19H,10-14,17-18H2,2-8H3,(H,36,37,38,42).
What are the key properties of [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 686.23 g/mol, XLogP of 5.34, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]ethyl]-2-methoxybut-3-ynyl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 170069556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).