[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid

C11H17N2O10P — CID 51051218

IUPAC[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid
SMILESO=c1ccn([C@@H]2O[C@@H]([C@H](O)CO)[C@H](OCP(=O)(O)O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H17N2O10P/c14-3-5(15)8-9(22-4-24(19,20)21)7(17)10(23-8)13-2-1-6(16)12-11(13)18/h1-2,5,7-10,14-15,17H,3-4H2,(H,12,16,18)(H2,19,20,21)/t5-,7-,8+,9-,10-/m1/s1
InChIKeyQTASAFUYNBGCRV-SVFDORGDSA-N
MW368.24 g/mol
LogP-3.33
Rot. Bonds6

About [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid

[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid (PubChem CID 51051218) has the molecular formula C11H17N2O10P and a molecular weight of 368.24 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid
PubChem CID51051218
Molecular FormulaC11H17N2O10P
Molecular Weight368.24 g/mol
Exact Mass368.06
IUPAC Name[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid
SMILESO=c1ccn([C@@H]2O[C@@H]([C@H](O)CO)[C@H](OCP(=O)(O)O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H17N2O10P/c14-3-5(15)8-9(22-4-24(19,20)21)7(17)10(23-8)13-2-1-6(16)12-11(13)18/h1-2,5,7-10,14-15,17H,3-4H2,(H,12,16,18)(H2,19,20,21)/t5-,7-,8+,9-,10-/m1/s1
InChIKeyQTASAFUYNBGCRV-SVFDORGDSA-N
XLogP-3.33
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.24
LogP ≤ 5-3.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-5-(1,2-dihydroxyethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 178052101
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641
1-[(2R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 59094298
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 57398426
[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
CID 101079717
[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
(3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 137443131
[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(trideuteriomethoxy)oxolan-2-yl]oxymethylphosphonic acid
CID 175954981
[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 1164
disodium;1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phosphonatoethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 90671478
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150413934

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid (CID 51051218) is [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid is O=c1ccn([C@@H]2O[C@@H]([C@H](O)CO)[C@H](OCP(=O)(O)O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid?
The InChIKey is QTASAFUYNBGCRV-SVFDORGDSA-N. The full InChI is InChI=1S/C11H17N2O10P/c14-3-5(15)8-9(22-4-24(19,20)21)7(17)10(23-8)13-2-1-6(16)12-11(13)18/h1-2,5,7-10,14-15,17H,3-4H2,(H,12,16,18)(H2,19,20,21)/t5-,7-,8+,9-,10-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid?
[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid has a molecular weight of 368.24 g/mol, XLogP of -3.33, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxymethylphosphonic acid is sourced from PubChem (CID 51051218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).