[(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate

C25H25ClN2O7 — CID 118968608

IUPAC[(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate
SMILESC[C@@]1(Cl)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C25H25ClN2O7/c1-25(26)21(35-22(31)18-10-6-3-7-11-18)19(14-29)34-23(25)27-13-12-20(30)28(24(27)32)16-33-15-17-8-4-2-5-9-17/h2-13,19,21,23,29H,14-16H2,1H3/t19-,21-,23-,25-/m1/s1
InChIKeyWRSGRVMETHKICA-RKQHTQASSA-N
MW500.94 g/mol
LogP2.30
Rot. Bonds8

About [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate

[(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 118968608) has the molecular formula C25H25ClN2O7 and a molecular weight of 500.94 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate
PubChem CID118968608
Molecular FormulaC25H25ClN2O7
Molecular Weight500.94 g/mol
Exact Mass500.14
IUPAC Name[(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate
SMILESC[C@@]1(Cl)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C25H25ClN2O7/c1-25(26)21(35-22(31)18-10-6-3-7-11-18)19(14-29)34-23(25)27-13-12-20(30)28(24(27)32)16-33-15-17-8-4-2-5-9-17/h2-13,19,21,23,29H,14-16H2,1H3/t19-,21-,23-,25-/m1/s1
InChIKeyWRSGRVMETHKICA-RKQHTQASSA-N
XLogP2.30
TPSA108.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate with MolForge

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Related Compounds

1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
[(2R)-5-acetyloxy-2-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 70928608
[5-(diethoxyphosphorylmethoxy)-3-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-fluoro-2-methylcyclopentyl] benzoate
CID 58971968
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
[(2R,3R,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
CID 138958270
[(2R,3R,5R)-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-4-methoxy-2-(phosphorosooxymethoxy)oxolan-3-yl] benzoate
CID 167378765
[(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate
CID 134348979
1-[(4R,6R,6aS)-2,2-dimethyl-6-[2-(trioxidanylsulfanyloxy)ethoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243543
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-phenacylpyrimidine-2,4-dione
CID 11350168
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(2R,3R,5R)-5-(4-amino-2-oxo-1-pyridinyl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 86582229

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate (CID 118968608) is [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate is C[C@@]1(Cl)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate?
The InChIKey is WRSGRVMETHKICA-RKQHTQASSA-N. The full InChI is InChI=1S/C25H25ClN2O7/c1-25(26)21(35-22(31)18-10-6-3-7-11-18)19(14-29)34-23(25)27-13-12-20(30)28(24(27)32)16-33-15-17-8-4-2-5-9-17/h2-13,19,21,23,29H,14-16H2,1H3/t19-,21-,23-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 500.94 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-chloro-5-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(hydroxymethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 118968608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).