(2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C20H23N2O9P — CID 5272833

IUPAC(2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)Oc3c(C)cccc3C)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N2O9P/c1-4-6-13-9-22(20(26)21-18(13)25)19-16(24)15(23)14(30-19)10-29-32(27,28)31-17-11(2)7-5-8-12(17)3/h5,7-9,14-16,19,23-24H,10H2,1-3H3,(H,27,28)(H,21,25,26)/t14-,15-,16+,19-/m1/s1
InChIKeyWMPWIQZNKGNLNK-OAFZBRQQSA-N
MW466.38 g/mol
LogP0.34
Rot. Bonds6

About (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

(2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 5272833) has the molecular formula C20H23N2O9P and a molecular weight of 466.38 g/mol. Its IUPAC name is (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID5272833
Molecular FormulaC20H23N2O9P
Molecular Weight466.38 g/mol
Exact Mass466.11
IUPAC Name(2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)Oc3c(C)cccc3C)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N2O9P/c1-4-6-13-9-22(20(26)21-18(13)25)19-16(24)15(23)14(30-19)10-29-32(27,28)31-17-11(2)7-5-8-12(17)3/h5,7-9,14-16,19,23-24H,10H2,1-3H3,(H,27,28)(H,21,25,26)/t14-,15-,16+,19-/m1/s1
InChIKeyWMPWIQZNKGNLNK-OAFZBRQQSA-N
XLogP0.34
TPSA160.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 5272833) is (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is CC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)Oc3c(C)cccc3C)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is WMPWIQZNKGNLNK-OAFZBRQQSA-N. The full InChI is InChI=1S/C20H23N2O9P/c1-4-6-13-9-22(20(26)21-18(13)25)19-16(24)15(23)14(30-19)10-29-32(27,28)31-17-11(2)7-5-8-12(17)3/h5,7-9,14-16,19,23-24H,10H2,1-3H3,(H,27,28)(H,21,25,26)/t14-,15-,16+,19-/m1/s1.
What are the key properties of (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
(2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 466.38 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) [(2R,3S,4S,5R)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 5272833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).