[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid

C19H22ClN2O9P — CID 14134624

IUPAC[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid
SMILESO=C(OCc1ccccc1)P(=O)(O)OCC1OC(n2cc(CCCl)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C19H22ClN2O9P/c20-7-6-13-9-22(18(25)21-17(13)24)16-8-14(23)15(31-16)11-30-32(27,28)19(26)29-10-12-4-2-1-3-5-12/h1-5,9,14-16,23H,6-8,10-11H2,(H,27,28)(H,21,24,25)
InChIKeyQFBVZOHVLJFYMK-UHFFFAOYSA-N
MW488.82 g/mol
LogP1.51
Rot. Bonds9

About [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid

[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid (PubChem CID 14134624) has the molecular formula C19H22ClN2O9P and a molecular weight of 488.82 g/mol. Its IUPAC name is [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid.

Molecular Properties

Compound Name[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid
PubChem CID14134624
Molecular FormulaC19H22ClN2O9P
Molecular Weight488.82 g/mol
Exact Mass488.08
IUPAC Name[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid
SMILESO=C(OCc1ccccc1)P(=O)(O)OCC1OC(n2cc(CCCl)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C19H22ClN2O9P/c20-7-6-13-9-22(18(25)21-17(13)24)16-8-14(23)15(31-16)11-30-32(27,28)19(26)29-10-12-4-2-1-3-5-12/h1-5,9,14-16,23H,6-8,10-11H2,(H,27,28)(H,21,24,25)
InChIKeyQFBVZOHVLJFYMK-UHFFFAOYSA-N
XLogP1.51
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.82
LogP ≤ 51.51
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

[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663791
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
benzyl [(2R,3S,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl carbonate
CID 173430802
[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
CID 5272138
[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-ethoxycarbonylphosphinic acid
CID 14134632
[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]propanoyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 53363638
3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate
CID 142195827
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765
benzyl 2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91554528
benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199098
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(4-phenylbutyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54180454

Frequently Asked Questions

What is the IUPAC name of [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid?
The IUPAC name of [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid (CID 14134624) is [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid.
What is the SMILES notation for [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid?
The canonical SMILES for [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid is O=C(OCc1ccccc1)P(=O)(O)OCC1OC(n2cc(CCCl)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid?
The InChIKey is QFBVZOHVLJFYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN2O9P/c20-7-6-13-9-22(18(25)21-17(13)24)16-8-14(23)15(31-16)11-30-32(27,28)19(26)29-10-12-4-2-1-3-5-12/h1-5,9,14-16,23H,6-8,10-11H2,(H,27,28)(H,21,24,25).
What are the key properties of [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid?
[5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid has a molecular weight of 488.82 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid is sourced from PubChem (CID 14134624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).