[(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate

C22H31N2O8P — CID 149460218

IUPAC[(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC[C@@H]1CCCC[C@H](n2ccc(=O)n(COCc3ccccc3)c2=O)O1
InChIInChI=1S/C22H31N2O8P/c1-17(2)32-33(27,28)30-15-19-10-6-7-11-21(31-19)23-13-12-20(25)24(22(23)26)16-29-14-18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19,21H,6-7,10-11,14-16H2,1-2H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyYZIZBHYZZKWMEG-PZJWPPBQSA-N
MW482.47 g/mol
LogP3.18
Rot. Bonds10

About [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate

[(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 149460218) has the molecular formula C22H31N2O8P and a molecular weight of 482.47 g/mol. Its IUPAC name is [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID149460218
Molecular FormulaC22H31N2O8P
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC Name[(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC[C@@H]1CCCC[C@H](n2ccc(=O)n(COCc3ccccc3)c2=O)O1
InChIInChI=1S/C22H31N2O8P/c1-17(2)32-33(27,28)30-15-19-10-6-7-11-21(31-19)23-13-12-20(25)24(22(23)26)16-29-14-18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19,21H,6-7,10-11,14-16H2,1-2H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyYZIZBHYZZKWMEG-PZJWPPBQSA-N
XLogP3.18
TPSA118.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170334053
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
[(2R)-5-acetyloxy-2-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 70928608
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;ethane
CID 171568312
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568409
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-propan-2-ylselanyloxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 177399402
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
3-(phenylmethoxymethyl)-1-propylpyrimidine-2,4-dione
CID 102940695
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-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990

Frequently Asked Questions

What is the IUPAC name of [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 149460218) is [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OC[C@@H]1CCCC[C@H](n2ccc(=O)n(COCc3ccccc3)c2=O)O1.
What is the InChIKey of [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is YZIZBHYZZKWMEG-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H31N2O8P/c1-17(2)32-33(27,28)30-15-19-10-6-7-11-21(31-19)23-13-12-20(25)24(22(23)26)16-29-14-18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19,21H,6-7,10-11,14-16H2,1-2H3,(H,27,28)/t19-,21+/m0/s1.
What are the key properties of [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate?
[(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 482.47 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R)-7-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxepan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 149460218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).