[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate

C26H24FN5O4S — CID 67853781

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1S[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)c1ccccc1C
InChIInChI=1S/C26H24FN5O4S/c1-14-7-3-5-9-16(14)24(33)35-12-19-18(36-25(34)17-10-6-4-8-15(17)2)11-20(37-19)32-13-29-21-22(28)30-26(27)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3,(H2,28,30,31)/t18-,19+,20+/m0/s1
InChIKeyVYXMOSSYUNEWDR-XUVXKRRUSA-N
MW521.57 g/mol
LogP4.25
Rot. Bonds6

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate (PubChem CID 67853781) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate
PubChem CID67853781
Molecular FormulaC26H24FN5O4S
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1S[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)c1ccccc1C
InChIInChI=1S/C26H24FN5O4S/c1-14-7-3-5-9-16(14)24(33)35-12-19-18(36-25(34)17-10-6-4-8-15(17)2)11-20(37-19)32-13-29-21-22(28)30-26(27)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3,(H2,28,30,31)/t18-,19+,20+/m0/s1
InChIKeyVYXMOSSYUNEWDR-XUVXKRRUSA-N
XLogP4.25
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 15404040
[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
CID 139922916
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-methyloxolan-2-yl]methyl 2-(hexadecanoyloxymethyl)benzoate;ethane;methane
CID 156861225
[(2R,3S,5R)-5-(4-amino-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-methylbenzoyl)oxyoxolan-2-yl]methyl 2-methylbenzoate
CID 68791516
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
[(1R,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-5-[2-(hexadecanoyloxymethyl)benzoyl]oxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-(hexadecanoyloxymethyl)benzoate
CID 174095119
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
CID 134229775

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate (CID 67853781) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OC[C@H]1S[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)c1ccccc1C.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate?
The InChIKey is VYXMOSSYUNEWDR-XUVXKRRUSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c1-14-7-3-5-9-16(14)24(33)35-12-19-18(36-25(34)17-10-6-4-8-15(17)2)11-20(37-19)32-13-29-21-22(28)30-26(27)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3,(H2,28,30,31)/t18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate has a molecular weight of 521.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-(2-methylbenzoyl)oxythiolan-2-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 67853781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).