[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate

C33H60BrN2O13P3 — CID 176513958

IUPAC[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C33H60BrN2O13P3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-50(40,45-23-6-4-2)48-52(43,44)49-51(41,42)46-27-30-29(37)25-31(47-30)36-26-28(21-22-34)32(38)35-33(36)39/h21-22,26,29-31,37H,3-20,23-25,27H2,1-2H3,(H,41,42)(H,43,44)(H,35,38,39)/b22-21+/t29?,30-,31-,50?/m1/s1
InChIKeyIKRIBKRRNBVODQ-KISAJEFASA-N
MW865.67 g/mol
LogP9.07
Rot. Bonds30

About [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate

[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate (PubChem CID 176513958) has the molecular formula C33H60BrN2O13P3 and a molecular weight of 865.67 g/mol. Its IUPAC name is [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
PubChem CID176513958
Molecular FormulaC33H60BrN2O13P3
Molecular Weight865.67 g/mol
Exact Mass864.25
IUPAC Name[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C33H60BrN2O13P3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-50(40,45-23-6-4-2)48-52(43,44)49-51(41,42)46-27-30-29(37)25-31(47-30)36-26-28(21-22-34)32(38)35-33(36)39/h21-22,26,29-31,37H,3-20,23-25,27H2,1-2H3,(H,41,42)(H,43,44)(H,35,38,39)/b22-21+/t29?,30-,31-,50?/m1/s1
InChIKeyIKRIBKRRNBVODQ-KISAJEFASA-N
XLogP9.07
TPSA212.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.67
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate
CID 176513969
[(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butyl carbonate
CID 173431508
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
[(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
[[(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
[6-aminohexoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 89021786
[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
[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
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?
The IUPAC name of [[(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) is [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?
The InChIKey is IKRIBKRRNBVODQ-KISAJEFASA-N. The full InChI is InChI=1S/C33H60BrN2O13P3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-50(40,45-23-6-4-2)48-52(43,44)49-51(41,42)46-27-30-29(37)25-31(47-30)36-26-28(21-22-34)32(38)35-33(36)39/h21-22,26,29-31,37H,3-20,23-25,27H2,1-2H3,(H,41,42)(H,43,44)(H,35,38,39)/b22-21+/t29?,30-,31-,50?/m1/s1.
What are the key properties of [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate?
[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate has a molecular weight of 865.67 g/mol, XLogP of 9.07, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [butoxy(octadecyl)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 176513958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).