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

C9H13N2O7P — CID 123287690

IUPAC[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
SMILESO=c1ccn([C@@H]2CC(O)[C@H](CP(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C9H13N2O7P/c12-5-3-8(18-6(5)4-19(15,16)17)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5?,6-,8-/m0/s1
InChIKeyKEMXQTNKLSZXKS-SXSZQIEUSA-N
MW292.18 g/mol
LogP-1.64
Rot. Bonds3

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

[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid (PubChem CID 123287690) has the molecular formula C9H13N2O7P and a molecular weight of 292.18 g/mol. Its IUPAC name is [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
PubChem CID123287690
Molecular FormulaC9H13N2O7P
Molecular Weight292.18 g/mol
Exact Mass292.05
IUPAC Name[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
SMILESO=c1ccn([C@@H]2CC(O)[C@H](CP(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C9H13N2O7P/c12-5-3-8(18-6(5)4-19(15,16)17)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5?,6-,8-/m0/s1
InChIKeyKEMXQTNKLSZXKS-SXSZQIEUSA-N
XLogP-1.64
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methaneseleninic acid
CID 102520130
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy(phosphanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 162301563
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]formamide
CID 14842983
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 102016840
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 174149552
N-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 15956670

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
The IUPAC name of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid (CID 123287690) is [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid.
What is the SMILES notation for [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
The canonical SMILES for [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid is O=c1ccn([C@@H]2CC(O)[C@H](CP(=O)(O)O)O2)c(=O)[nH]1.
What is the InChIKey of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
The InChIKey is KEMXQTNKLSZXKS-SXSZQIEUSA-N. The full InChI is InChI=1S/C9H13N2O7P/c12-5-3-8(18-6(5)4-19(15,16)17)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5?,6-,8-/m0/s1.
What are the key properties of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid has a molecular weight of 292.18 g/mol, XLogP of -1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid is sourced from PubChem (CID 123287690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).