2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid

C25H21ClFN5O5 — CID 175408390

IUPAC2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
SMILESCC1(F)C(c2ccccc2C(=O)O)[C@H](COC(=O)c2ccccc2)OC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C25H21ClFN5O5/c1-25(27)17(14-9-5-6-10-15(14)21(33)34)16(11-36-22(35)13-7-3-2-4-8-13)37-23(25)32-12-29-18-19(26)30-24(28)31-20(18)32/h2-10,12,16-17,23H,11H2,1H3,(H,33,34)(H2,28,30,31)/t16-,17?,23?,25?/m0/s1
InChIKeyVZAJDFCIOIZPFJ-KYBPTBFFSA-N
MW525.92 g/mol
LogP4.03
Rot. Bonds6

About 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid

2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid (PubChem CID 175408390) has the molecular formula C25H21ClFN5O5 and a molecular weight of 525.92 g/mol. Its IUPAC name is 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
PubChem CID175408390
Molecular FormulaC25H21ClFN5O5
Molecular Weight525.92 g/mol
Exact Mass525.12
IUPAC Name2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
SMILESCC1(F)C(c2ccccc2C(=O)O)[C@H](COC(=O)c2ccccc2)OC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C25H21ClFN5O5/c1-25(27)17(14-9-5-6-10-15(14)21(33)34)16(11-36-22(35)13-7-3-2-4-8-13)37-23(25)32-12-29-18-19(26)30-24(28)31-20(18)32/h2-10,12,16-17,23H,11H2,1H3,(H,33,34)(H2,28,30,31)/t16-,17?,23?,25?/m0/s1
InChIKeyVZAJDFCIOIZPFJ-KYBPTBFFSA-N
XLogP4.03
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid with MolForge

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Related Compounds

[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
2-[(2R,3R,4R,5R)-2-(benzoyloxymethyl)-4-(2-carboxyphenyl)-5-(2,6-dichloropurin-9-yl)-4-ethynyloxolan-3-yl]benzoic acid
CID 151533822
2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 163197676
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-4-methyl-3-(phenylcarbamoyloxy)oxolan-2-yl]methyl N-phenylcarbamate
CID 169299280
[(2R,3R,4R,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 141468512
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 58981367
benzoic acid;[(2R,4R,5R)-5-(2,6-dichloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 175083432
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The IUPAC name of 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid (CID 175408390) is 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid.
What is the SMILES notation for 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The canonical SMILES for 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid is CC1(F)C(c2ccccc2C(=O)O)[C@H](COC(=O)c2ccccc2)OC1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The InChIKey is VZAJDFCIOIZPFJ-KYBPTBFFSA-N. The full InChI is InChI=1S/C25H21ClFN5O5/c1-25(27)17(14-9-5-6-10-15(14)21(33)34)16(11-36-22(35)13-7-3-2-4-8-13)37-23(25)32-12-29-18-19(26)30-24(28)31-20(18)32/h2-10,12,16-17,23H,11H2,1H3,(H,33,34)(H2,28,30,31)/t16-,17?,23?,25?/m0/s1.
What are the key properties of 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid has a molecular weight of 525.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid is sourced from PubChem (CID 175408390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).