[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C37H38FN5O12 — CID 166026859

IUPAC[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3/c(=N\Cc4oc(=O)oc4C)n(Cc4oc(=O)oc4C)c(F)nc32)C[C@@H]1O
InChIInChI=1S/C37H38FN5O12/c1-9-37(16-49-28(46)13-36(7,8)29-19(3)10-18(2)11-23(29)52-22(6)44)26(45)12-27(55-37)43-17-40-30-31(39-14-24-20(4)50-34(47)53-24)42(33(38)41-32(30)43)15-25-21(5)51-35(48)54-25/h1,10-11,17,26-27,45H,12-16H2,2-8H3/b39-31+/t26-,27+,37+/m0/s1
InChIKeyCBEJQCPOGDVKQR-ZSDUMKQJSA-N
MW763.73 g/mol
LogP3.34
Rot. Bonds11

About [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 166026859) has the molecular formula C37H38FN5O12 and a molecular weight of 763.73 g/mol. Its IUPAC name is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID166026859
Molecular FormulaC37H38FN5O12
Molecular Weight763.73 g/mol
Exact Mass763.25
IUPAC Name[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESC#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3/c(=N\Cc4oc(=O)oc4C)n(Cc4oc(=O)oc4C)c(F)nc32)C[C@@H]1O
InChIInChI=1S/C37H38FN5O12/c1-9-37(16-49-28(46)13-36(7,8)29-19(3)10-18(2)11-23(29)52-22(6)44)26(45)12-27(55-37)43-17-40-30-31(39-14-24-20(4)50-34(47)53-24)42(33(38)41-32(30)43)15-25-21(5)51-35(48)54-25/h1,10-11,17,26-27,45H,12-16H2,2-8H3/b39-31+/t26-,27+,37+/m0/s1
InChIKeyCBEJQCPOGDVKQR-ZSDUMKQJSA-N
XLogP3.34
TPSA216.76 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.73
LogP ≤ 53.34
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'}

Analyze [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 166026859) is [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is C#C[C@]1(COC(=O)CC(C)(C)c2c(C)cc(C)cc2OC(C)=O)O[C@@H](n2cnc3/c(=N\Cc4oc(=O)oc4C)n(Cc4oc(=O)oc4C)c(F)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is CBEJQCPOGDVKQR-ZSDUMKQJSA-N. The full InChI is InChI=1S/C37H38FN5O12/c1-9-37(16-49-28(46)13-36(7,8)29-19(3)10-18(2)11-23(29)52-22(6)44)26(45)12-27(55-37)43-17-40-30-31(39-14-24-20(4)50-34(47)53-24)42(33(38)41-32(30)43)15-25-21(5)51-35(48)54-25/h1,10-11,17,26-27,45H,12-16H2,2-8H3/b39-31+/t26-,27+,37+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 763.73 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-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]-3-hydroxyoxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 166026859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).