[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C26H32ClN5O7S — CID 166026820

IUPAC[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC#C[C@]1(COC(=O)C(C)C)O[C@@H](n2cnc3c(NC(=O)CCCSC(C)=O)nc(Cl)nc32)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C26H32ClN5O7S/c1-7-26(12-37-23(35)14(2)3)17(38-24(36)15(4)5)11-19(39-26)32-13-28-20-21(30-25(27)31-22(20)32)29-18(34)9-8-10-40-16(6)33/h1,13-15,17,19H,8-12H2,2-6H3,(H,29,30,31,34)/t17-,19+,26+/m0/s1
InChIKeyNUOTUNJXEWEEMR-BNJIMDBKSA-N
MW594.09 g/mol
LogP3.54
Rot. Bonds11

About [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 166026820) has the molecular formula C26H32ClN5O7S and a molecular weight of 594.09 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID166026820
Molecular FormulaC26H32ClN5O7S
Molecular Weight594.09 g/mol
Exact Mass593.17
IUPAC Name[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC#C[C@]1(COC(=O)C(C)C)O[C@@H](n2cnc3c(NC(=O)CCCSC(C)=O)nc(Cl)nc32)C[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C26H32ClN5O7S/c1-7-26(12-37-23(35)14(2)3)17(38-24(36)15(4)5)11-19(39-26)32-13-28-20-21(30-25(27)31-22(20)32)29-18(34)9-8-10-40-16(6)33/h1,13-15,17,19H,8-12H2,2-6H3,(H,29,30,31,34)/t17-,19+,26+/m0/s1
InChIKeyNUOTUNJXEWEEMR-BNJIMDBKSA-N
XLogP3.54
TPSA151.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 166026820) is [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is C#C[C@]1(COC(=O)C(C)C)O[C@@H](n2cnc3c(NC(=O)CCCSC(C)=O)nc(Cl)nc32)C[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is NUOTUNJXEWEEMR-BNJIMDBKSA-N. The full InChI is InChI=1S/C26H32ClN5O7S/c1-7-26(12-37-23(35)14(2)3)17(38-24(36)15(4)5)11-19(39-26)32-13-28-20-21(30-25(27)31-22(20)32)29-18(34)9-8-10-40-16(6)33/h1,13-15,17,19H,8-12H2,2-6H3,(H,29,30,31,34)/t17-,19+,26+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 594.09 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6-(4-acetylsulfanylbutanoylamino)-2-chloropurin-9-yl]-2-ethynyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 166026820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).