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

C13H17N2O9P — CID 169023844

IUPAC[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate
SMILESCC#CO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N2O9P/c1-3-4-22-10-9(24-25(19,20)21)8(6-16)23-12(10)15-5-7(2)11(17)14-13(15)18/h5,8-10,12,16H,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
InChIKeyHZRAIGVGQBSERN-DNRKLUKYSA-N
MW376.26 g/mol
LogP-1.42
Rot. Bonds5

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

[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate (PubChem CID 169023844) has the molecular formula C13H17N2O9P and a molecular weight of 376.26 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate
PubChem CID169023844
Molecular FormulaC13H17N2O9P
Molecular Weight376.26 g/mol
Exact Mass376.07
IUPAC Name[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate
SMILESCC#CO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N2O9P/c1-3-4-22-10-9(24-25(19,20)21)8(6-16)23-12(10)15-5-7(2)11(17)14-13(15)18/h5,8-10,12,16H,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
InChIKeyHZRAIGVGQBSERN-DNRKLUKYSA-N
XLogP-1.42
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate (CID 169023844) is [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate is CC#CO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate?
The InChIKey is HZRAIGVGQBSERN-DNRKLUKYSA-N. The full InChI is InChI=1S/C13H17N2O9P/c1-3-4-22-10-9(24-25(19,20)21)8(6-16)23-12(10)15-5-7(2)11(17)14-13(15)18/h5,8-10,12,16H,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate has a molecular weight of 376.26 g/mol, XLogP of -1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 169023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).