5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C19H20BrN2O8P — CID 6478055

IUPAC5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIInChI=1S/C19H20BrN2O8P/c1-11-3-2-4-13-9-27-31(26,30-17(11)13)28-10-15-14(23)7-16(29-15)22-8-12(5-6-20)18(24)21-19(22)25/h2-6,8,14-16,23H,7,9-10H2,1H3,(H,21,24,25)/b6-5+/t14-,15+,16+,31?/m0/s1
InChIKeyNHJYARJSYQQDFV-ZRCZOWOTSA-N
MW515.25 g/mol
LogP2.59
Rot. Bonds5

About 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 6478055) has the molecular formula C19H20BrN2O8P and a molecular weight of 515.25 g/mol. Its IUPAC name is 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID6478055
Molecular FormulaC19H20BrN2O8P
Molecular Weight515.25 g/mol
Exact Mass514.01
IUPAC Name5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIInChI=1S/C19H20BrN2O8P/c1-11-3-2-4-13-9-27-31(26,30-17(11)13)28-10-15-14(23)7-16(29-15)22-8-12(5-6-20)18(24)21-19(22)25/h2-6,8,14-16,23H,7,9-10H2,1H3,(H,21,24,25)/b6-5+/t14-,15+,16+,31?/m0/s1
InChIKeyNHJYARJSYQQDFV-ZRCZOWOTSA-N
XLogP2.59
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 6478055) is 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1O)OC2.
What is the InChIKey of 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NHJYARJSYQQDFV-ZRCZOWOTSA-N. The full InChI is InChI=1S/C19H20BrN2O8P/c1-11-3-2-4-13-9-27-31(26,30-17(11)13)28-10-15-14(23)7-16(29-15)22-8-12(5-6-20)18(24)21-19(22)25/h2-6,8,14-16,23H,7,9-10H2,1H3,(H,21,24,25)/b6-5+/t14-,15+,16+,31?/m0/s1.
What are the key properties of 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 515.25 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 6478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).