[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C9H13N2O8P — CID 174149552

IUPAC[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESO=c1ccn([C@H]2C[C@@H](OP(=O)(O)O)C(CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)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-/m1/s1
InChIKeyLXKGKXYIAAKOCT-ONHAXZMJSA-N
MW308.18 g/mol
LogP-1.71
Rot. Bonds4

About [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 174149552) has the molecular formula C9H13N2O8P and a molecular weight of 308.18 g/mol. Its IUPAC name is [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID174149552
Molecular FormulaC9H13N2O8P
Molecular Weight308.18 g/mol
Exact Mass308.04
IUPAC Name[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESO=c1ccn([C@H]2C[C@@H](OP(=O)(O)O)C(CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)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-/m1/s1
InChIKeyLXKGKXYIAAKOCT-ONHAXZMJSA-N
XLogP-1.71
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67928982
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626
[(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
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] ethenyl carbonate
CID 15160541
(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3-carbaldehyde
CID 3011752
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10989600

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 174149552) is [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is O=c1ccn([C@H]2C[C@@H](OP(=O)(O)O)C(CO)O2)c(=O)[nH]1.
What is the InChIKey of [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is LXKGKXYIAAKOCT-ONHAXZMJSA-N. The full InChI is InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)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-/m1/s1.
What are the key properties of [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 308.18 g/mol, XLogP of -1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 174149552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).