[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C18H28BrN2O9P — CID 88530712

IUPAC[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCOCCCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C18H28BrN2O9P/c1-4-26-9-7-10-28-31(25,29-13-27-18(24)30-14(2)3)11-6-5-8-21-12-15(19)16(22)20-17(21)23/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,20,22,23)/b6-5+
InChIKeyCGDLGSLFMVOTAL-AATRIKPKSA-N
MW527.31 g/mol
LogP3.03
Rot. Bonds14

About [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 88530712) has the molecular formula C18H28BrN2O9P and a molecular weight of 527.31 g/mol. Its IUPAC name is [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID88530712
Molecular FormulaC18H28BrN2O9P
Molecular Weight527.31 g/mol
Exact Mass526.07
IUPAC Name[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCOCCCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C18H28BrN2O9P/c1-4-26-9-7-10-28-31(25,29-13-27-18(24)30-14(2)3)11-6-5-8-21-12-15(19)16(22)20-17(21)23/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,20,22,23)/b6-5+
InChIKeyCGDLGSLFMVOTAL-AATRIKPKSA-N
XLogP3.03
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.31
LogP ≤ 53.03
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-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 88530712) is [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CCOCCCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)OC(C)C.
What is the InChIKey of [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is CGDLGSLFMVOTAL-AATRIKPKSA-N. The full InChI is InChI=1S/C18H28BrN2O9P/c1-4-26-9-7-10-28-31(25,29-13-27-18(24)30-14(2)3)11-6-5-8-21-12-15(19)16(22)20-17(21)23/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,20,22,23)/b6-5+.
What are the key properties of [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 527.31 g/mol, XLogP of 3.03, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-ethoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 88530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).