[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid

C17H22N2O12P2 — CID 10864581

IUPAC[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Cc3cccc(CO)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C17H22N2O12P2/c20-7-10-2-1-3-11(6-10)9-32(25,26)31-33(27,28)29-8-12-14(22)15(23)16(30-12)19-5-4-13(21)18-17(19)24/h1-6,12,14-16,20,22-23H,7-9H2,(H,25,26)(H,27,28)(H,18,21,24)/t12-,14-,15-,16-/m1/s1
InChIKeyPATWVXHQYXADLE-DTZQCDIJSA-N
MW508.31 g/mol
LogP-0.83
Rot. Bonds9

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid (PubChem CID 10864581) has the molecular formula C17H22N2O12P2 and a molecular weight of 508.31 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid
PubChem CID10864581
Molecular FormulaC17H22N2O12P2
Molecular Weight508.31 g/mol
Exact Mass508.06
IUPAC Name[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Cc3cccc(CO)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C17H22N2O12P2/c20-7-10-2-1-3-11(6-10)9-32(25,26)31-33(27,28)29-8-12-14(22)15(23)16(30-12)19-5-4-13(21)18-17(19)24/h1-6,12,14-16,20,22-23H,7-9H2,(H,25,26)(H,27,28)(H,18,21,24)/t12-,14-,15-,16-/m1/s1
InChIKeyPATWVXHQYXADLE-DTZQCDIJSA-N
XLogP-0.83
TPSA217.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.31
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)-5-methylphenyl]methyl]phosphinic acid
CID 126497902
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] phosphate
CID 58220132
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate
CID 133084070
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylsulfanylphosphinic acid
CID 123915645
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
CID 10234467
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid (CID 10864581) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Cc3cccc(CO)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid?
The InChIKey is PATWVXHQYXADLE-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H22N2O12P2/c20-7-10-2-1-3-11(6-10)9-32(25,26)31-33(27,28)29-8-12-14(22)15(23)16(30-12)19-5-4-13(21)18-17(19)24/h1-6,12,14-16,20,22-23H,7-9H2,(H,25,26)(H,27,28)(H,18,21,24)/t12-,14-,15-,16-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid?
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid has a molecular weight of 508.31 g/mol, XLogP of -0.83, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[3-(hydroxymethyl)phenyl]methyl]phosphinic acid is sourced from PubChem (CID 10864581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).