[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate

C24H40ClN2O9P — CID 88996821

IUPAC[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(C/C=C/Cn1cc(Cl)c(=O)[nH]c1=O)OCCCOC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H40ClN2O9P/c1-18(2)36-22(30)32-17-35-37(31,34-13-10-12-33-24(6,7)16-23(3,4)5)14-9-8-11-27-15-19(25)20(28)26-21(27)29/h8-9,15,18H,10-14,16-17H2,1-7H3,(H,26,28,29)/b9-8+
InChIKeyLEYMOMLDOGUIQB-CMDGGOBGSA-N
MW567.02 g/mol
LogP5.11
Rot. Bonds15

About [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate

[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 88996821) has the molecular formula C24H40ClN2O9P and a molecular weight of 567.02 g/mol. Its IUPAC name is [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID88996821
Molecular FormulaC24H40ClN2O9P
Molecular Weight567.02 g/mol
Exact Mass566.22
IUPAC Name[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(C/C=C/Cn1cc(Cl)c(=O)[nH]c1=O)OCCCOC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H40ClN2O9P/c1-18(2)36-22(30)32-17-35-37(31,34-13-10-12-33-24(6,7)16-23(3,4)5)14-9-8-11-27-15-19(25)20(28)26-21(27)29/h8-9,15,18H,10-14,16-17H2,1-7H3,(H,26,28,29)/b9-8+
InChIKeyLEYMOMLDOGUIQB-CMDGGOBGSA-N
XLogP5.11
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate (CID 88996821) is [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(C/C=C/Cn1cc(Cl)c(=O)[nH]c1=O)OCCCOC(C)(C)CC(C)(C)C.
What is the InChIKey of [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is LEYMOMLDOGUIQB-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H40ClN2O9P/c1-18(2)36-22(30)32-17-35-37(31,34-13-10-12-33-24(6,7)16-23(3,4)5)14-9-8-11-27-15-19(25)20(28)26-21(27)29/h8-9,15,18H,10-14,16-17H2,1-7H3,(H,26,28,29)/b9-8+.
What are the key properties of [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 567.02 g/mol, XLogP of 5.11, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[3-(2,4,4-trimethylpentan-2-yloxy)propoxy]phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 88996821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).