[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid

C14H20ClN2O9P — CID 5272138

IUPAC[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
SMILESCCOC(=O)P(=O)(O)O[C@H]1C[C@H](n2cc(CCCl)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C14H20ClN2O9P/c1-2-24-14(21)27(22,23)26-9-5-11(25-10(9)7-18)17-6-8(3-4-15)12(19)16-13(17)20/h6,9-11,18H,2-5,7H2,1H3,(H,22,23)(H,16,19,20)/t9-,10+,11+/m0/s1
InChIKeyHKFATXMBDOKNHI-HBNTYKKESA-N
MW426.75 g/mol
LogP0.32
Rot. Bonds8

About [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid

[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid (PubChem CID 5272138) has the molecular formula C14H20ClN2O9P and a molecular weight of 426.75 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
PubChem CID5272138
Molecular FormulaC14H20ClN2O9P
Molecular Weight426.75 g/mol
Exact Mass426.06
IUPAC Name[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
SMILESCCOC(=O)P(=O)(O)O[C@H]1C[C@H](n2cc(CCCl)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C14H20ClN2O9P/c1-2-24-14(21)27(22,23)26-9-5-11(25-10(9)7-18)17-6-8(3-4-15)12(19)16-13(17)20/h6,9-11,18H,2-5,7H2,1H3,(H,22,23)(H,16,19,20)/t9-,10+,11+/m0/s1
InChIKeyHKFATXMBDOKNHI-HBNTYKKESA-N
XLogP0.32
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.75
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
CID 14134632
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 11073309
[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 117064858
ethyl N-[2-(ethoxycarbonylamino)-1-[2-[1-[(2S,4S,5S)-4-[hydroxy(methoxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-1-oxohexan-3-yl]carbamate
CID 158477001
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 11967651
CID 117064857
CID 117064857
ethyl N-[1-[2-[1-[(2S,4S)-4-dimethoxyphosphoryloxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylamino]-2-(ethoxycarbonylamino)-1-oxohexan-3-yl]carbamate
CID 58774098
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid
CID 14134624
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid?
The IUPAC name of [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid (CID 5272138) is [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid.
What is the SMILES notation for [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid?
The canonical SMILES for [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid is CCOC(=O)P(=O)(O)O[C@H]1C[C@H](n2cc(CCCl)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid?
The InChIKey is HKFATXMBDOKNHI-HBNTYKKESA-N. The full InChI is InChI=1S/C14H20ClN2O9P/c1-2-24-14(21)27(22,23)26-9-5-11(25-10(9)7-18)17-6-8(3-4-15)12(19)16-13(17)20/h6,9-11,18H,2-5,7H2,1H3,(H,22,23)(H,16,19,20)/t9-,10+,11+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid?
[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid has a molecular weight of 426.75 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid is sourced from PubChem (CID 5272138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).