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

C20H27BrIN2O11P — CID 53466649

IUPAC[[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(C/C=C/Cn1cc(/C(Br)=C\I)c(=O)[nH]c1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C20H27BrIN2O11P/c1-13(2)34-19(27)30-11-32-36(29,33-12-31-20(28)35-14(3)4)8-6-5-7-24-10-15(16(21)9-22)17(25)23-18(24)26/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,23,25,26)/b6-5+,16-9+
InChIKeyWDUVZBXCWKVLEW-CBYOJRPNSA-N
MW709.22 g/mol
LogP4.49
Rot. Bonds13

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

[[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 53466649) has the molecular formula C20H27BrIN2O11P and a molecular weight of 709.22 g/mol. Its IUPAC name is [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID53466649
Molecular FormulaC20H27BrIN2O11P
Molecular Weight709.22 g/mol
Exact Mass707.96
IUPAC Name[[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(C/C=C/Cn1cc(/C(Br)=C\I)c(=O)[nH]c1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C20H27BrIN2O11P/c1-13(2)34-19(27)30-11-32-36(29,33-12-31-20(28)35-14(3)4)8-6-5-7-24-10-15(16(21)9-22)17(25)23-18(24)26/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,23,25,26)/b6-5+,16-9+
InChIKeyWDUVZBXCWKVLEW-CBYOJRPNSA-N
XLogP4.49
TPSA161.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.22
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 53466649) is [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(C/C=C/Cn1cc(/C(Br)=C\I)c(=O)[nH]c1=O)OCOC(=O)OC(C)C.
What is the InChIKey of [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is WDUVZBXCWKVLEW-CBYOJRPNSA-N. The full InChI is InChI=1S/C20H27BrIN2O11P/c1-13(2)34-19(27)30-11-32-36(29,33-12-31-20(28)35-14(3)4)8-6-5-7-24-10-15(16(21)9-22)17(25)23-18(24)26/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3,(H,23,25,26)/b6-5+,16-9+.
What are the key properties of [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 709.22 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-[5-[(E)-1-bromo-2-iodoethenyl]-2,4-dioxopyrimidin-1-yl]but-2-enyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 53466649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).