[(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C37H38ClN5O12 — CID 166754246

IUPAC[(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(CO)OCC(n2cnc3/c(=N\Cc4oc(=O)oc4C)n(Cc4oc(=O)oc4C)c(Cl)nc32)[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C37H38ClN5O12/c1-9-37(16-44)30(55-27(46)12-36(7,8)28-19(3)10-18(2)11-24(28)52-22(6)45)23(15-49-37)43-17-40-29-31(39-13-25-20(4)50-34(47)53-25)42(33(38)41-32(29)43)14-26-21(5)51-35(48)54-26/h1,10-11,17,23,30,44H,12-16H2,2-8H3/b39-31+/t23?,30-,37+/m0/s1
InChIKeyIRGYVQBPEJKONG-NVXWWEJGSA-N
MW780.19 g/mol
LogP3.50
Rot. Bonds11

About [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 166754246) has the molecular formula C37H38ClN5O12 and a molecular weight of 780.19 g/mol. Its IUPAC name is [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID166754246
Molecular FormulaC37H38ClN5O12
Molecular Weight780.19 g/mol
Exact Mass779.22
IUPAC Name[(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(CO)OCC(n2cnc3/c(=N\Cc4oc(=O)oc4C)n(Cc4oc(=O)oc4C)c(Cl)nc32)[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O
InChIInChI=1S/C37H38ClN5O12/c1-9-37(16-44)30(55-27(46)12-36(7,8)28-19(3)10-18(2)11-24(28)52-22(6)45)23(15-49-37)43-17-40-29-31(39-13-25-20(4)50-34(47)53-25)42(33(38)41-32(29)43)14-26-21(5)51-35(48)54-26/h1,10-11,17,23,30,44H,12-16H2,2-8H3/b39-31+/t23?,30-,37+/m0/s1
InChIKeyIRGYVQBPEJKONG-NVXWWEJGSA-N
XLogP3.50
TPSA216.76 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 166754246) is [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@]1(CO)OCC(n2cnc3/c(=N\Cc4oc(=O)oc4C)n(Cc4oc(=O)oc4C)c(Cl)nc32)[C@@H]1OC(=O)CC(C)(C)c1c(C)cc(C)cc1OC(C)=O.
What is the InChIKey of [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is IRGYVQBPEJKONG-NVXWWEJGSA-N. The full InChI is InChI=1S/C37H38ClN5O12/c1-9-37(16-44)30(55-27(46)12-36(7,8)28-19(3)10-18(2)11-24(28)52-22(6)45)23(15-49-37)43-17-40-29-31(39-13-25-20(4)50-34(47)53-25)42(33(38)41-32(29)43)14-26-21(5)51-35(48)54-26/h1,10-11,17,23,30,44H,12-16H2,2-8H3/b39-31+/t23?,30-,37+/m0/s1.
What are the key properties of [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 780.19 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-[2-chloro-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylimino]purin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 166754246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).