[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C11H15BrN2O11P2 — CID 10435781

IUPAC[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)cc1/C=C/Br
InChIInChI=1S/C11H15BrN2O11P2/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(24-9)5-23-27(21,22)25-26(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,21,22)(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyDTUSSSMLTKRXIT-PIXDULNESA-N
MW493.10 g/mol
LogP-0.22
Rot. Bonds7

About [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 10435781) has the molecular formula C11H15BrN2O11P2 and a molecular weight of 493.10 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID10435781
Molecular FormulaC11H15BrN2O11P2
Molecular Weight493.10 g/mol
Exact Mass491.93
IUPAC Name[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)cc1/C=C/Br
InChIInChI=1S/C11H15BrN2O11P2/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(24-9)5-23-27(21,22)25-26(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,21,22)(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyDTUSSSMLTKRXIT-PIXDULNESA-N
XLogP-0.22
TPSA197.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.10
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 171991244
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
CID 176513958
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
CID 6320071
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 10435781) is [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)cc1/C=C/Br.
What is the InChIKey of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is DTUSSSMLTKRXIT-PIXDULNESA-N. The full InChI is InChI=1S/C11H15BrN2O11P2/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(24-9)5-23-27(21,22)25-26(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,21,22)(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 493.10 g/mol, XLogP of -0.22, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 10435781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).