[(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate

C23H36N3O10P — CID 102105328

IUPAC[(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate
SMILESCOP(=O)(C/C=C(\COC(C)=O)Cn1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1=O)OC
InChIInChI=1S/C23H36N3O10P/c1-16(27)34-15-17(11-13-37(31,32-8)33-9)14-25-12-10-18(24-19(25)28)26(20(29)35-22(2,3)4)21(30)36-23(5,6)7/h10-12H,13-15H2,1-9H3/b17-11-
InChIKeyYDSSHFPFLUWRHR-BOPFTXTBSA-N
MW545.53 g/mol
LogP3.90
Rot. Bonds9

About [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate

[(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate (PubChem CID 102105328) has the molecular formula C23H36N3O10P and a molecular weight of 545.53 g/mol. Its IUPAC name is [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate
PubChem CID102105328
Molecular FormulaC23H36N3O10P
Molecular Weight545.53 g/mol
Exact Mass545.21
IUPAC Name[(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate
SMILESCOP(=O)(C/C=C(\COC(C)=O)Cn1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1=O)OC
InChIInChI=1S/C23H36N3O10P/c1-16(27)34-15-17(11-13-37(31,32-8)33-9)14-25-12-10-18(24-19(25)28)26(20(29)35-22(2,3)4)21(30)36-23(5,6)7/h10-12H,13-15H2,1-9H3/b17-11-
InChIKeyYDSSHFPFLUWRHR-BOPFTXTBSA-N
XLogP3.90
TPSA152.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate?
The IUPAC name of [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate (CID 102105328) is [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate.
What is the SMILES notation for [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate?
The canonical SMILES for [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate is COP(=O)(C/C=C(\COC(C)=O)Cn1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1=O)OC.
What is the InChIKey of [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate?
The InChIKey is YDSSHFPFLUWRHR-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H36N3O10P/c1-16(27)34-15-17(11-13-37(31,32-8)33-9)14-25-12-10-18(24-19(25)28)26(20(29)35-22(2,3)4)21(30)36-23(5,6)7/h10-12H,13-15H2,1-9H3/b17-11-.
What are the key properties of [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate?
[(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate has a molecular weight of 545.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]methyl]-4-dimethoxyphosphorylbut-2-enyl] acetate is sourced from PubChem (CID 102105328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).