[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

C25H19Cl2N5O6 — CID 15403905

IUPAC[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1ncnc2c1ncc(=O)n2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C25H19Cl2N5O6/c26-15-5-1-13(2-6-15)24(34)36-11-18-17(38-25(35)14-3-7-16(27)8-4-14)9-20(37-18)32-19(33)10-29-21-22(28)30-12-31-23(21)32/h1-8,10,12,17-18,20H,9,11H2,(H2,28,30,31)/t17-,18+,20+/m0/s1
InChIKeyWMLVGRIFYZROBV-NLWGTHIKSA-N
MW556.36 g/mol
LogP3.45
Rot. Bonds6

About [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 15403905) has the molecular formula C25H19Cl2N5O6 and a molecular weight of 556.36 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID15403905
Molecular FormulaC25H19Cl2N5O6
Molecular Weight556.36 g/mol
Exact Mass555.07
IUPAC Name[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
SMILESNc1ncnc2c1ncc(=O)n2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1
InChIInChI=1S/C25H19Cl2N5O6/c26-15-5-1-13(2-6-15)24(34)36-11-18-17(38-25(35)14-3-7-16(27)8-4-14)9-20(37-18)32-19(33)10-29-21-22(28)30-12-31-23(21)32/h1-8,10,12,17-18,20H,9,11H2,(H2,28,30,31)/t17-,18+,20+/m0/s1
InChIKeyWMLVGRIFYZROBV-NLWGTHIKSA-N
XLogP3.45
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,5R)-5-(4-amino-7-oxo-2-phenylpteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 15403909
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 87060240
[(2R,3S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate;[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 175673609
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 170585260
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-(5-iodo-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 14326900
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 10145997
[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389459
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-purin-9-yloxolan-2-yl]methyl 4-methylbenzoate
CID 54082596
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 54493531

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate (CID 15403905) is [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is Nc1ncnc2c1ncc(=O)n2[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is WMLVGRIFYZROBV-NLWGTHIKSA-N. The full InChI is InChI=1S/C25H19Cl2N5O6/c26-15-5-1-13(2-6-15)24(34)36-11-18-17(38-25(35)14-3-7-16(27)8-4-14)9-20(37-18)32-19(33)10-29-21-22(28)30-12-31-23(21)32/h1-8,10,12,17-18,20H,9,11H2,(H2,28,30,31)/t17-,18+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 556.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-7-oxopteridin-8-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 15403905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).