methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate

C25H31N2O9P — CID 118534815

IUPACmethyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OC[C@@H]1CC=CC[C@@H]1Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C25H31N2O9P/c1-17-14-26(25(31)27(21(17)28)22(29)18-10-6-5-7-11-18)15-19-12-8-9-13-20(19)16-36-24(23(30)33-2)37(32,34-3)35-4/h5-11,14,19-20,24H,12-13,15-16H2,1-4H3/t19-,20+,24?/m1/s1
InChIKeyPYUYPDVZWMLQIS-HVUWCZLESA-N
MW534.50 g/mol
LogP2.59
Rot. Bonds10

About methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate

methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate (PubChem CID 118534815) has the molecular formula C25H31N2O9P and a molecular weight of 534.50 g/mol. Its IUPAC name is methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate
PubChem CID118534815
Molecular FormulaC25H31N2O9P
Molecular Weight534.50 g/mol
Exact Mass534.18
IUPAC Namemethyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OC[C@@H]1CC=CC[C@@H]1Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C25H31N2O9P/c1-17-14-26(25(31)27(21(17)28)22(29)18-10-6-5-7-11-18)15-19-12-8-9-13-20(19)16-36-24(23(30)33-2)37(32,34-3)35-4/h5-11,14,19-20,24H,12-13,15-16H2,1-4H3/t19-,20+,24?/m1/s1
InChIKeyPYUYPDVZWMLQIS-HVUWCZLESA-N
XLogP2.59
TPSA132.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate?
The IUPAC name of methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate (CID 118534815) is methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate is COC(=O)C(OC[C@@H]1CC=CC[C@@H]1Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC.
What is the InChIKey of methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate?
The InChIKey is PYUYPDVZWMLQIS-HVUWCZLESA-N. The full InChI is InChI=1S/C25H31N2O9P/c1-17-14-26(25(31)27(21(17)28)22(29)18-10-6-5-7-11-18)15-19-12-8-9-13-20(19)16-36-24(23(30)33-2)37(32,34-3)35-4/h5-11,14,19-20,24H,12-13,15-16H2,1-4H3/t19-,20+,24?/m1/s1.
What are the key properties of methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate?
methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate has a molecular weight of 534.50 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,6S)-6-[(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohex-3-en-1-yl]methoxy]-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 118534815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).