[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

C13H22N2O11P2 — CID 140911461

IUPAC[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCO[C@H]1[C@@H](OP(=O)(O)C(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C13H22N2O11P2/c1-7(2)27(18,19)26-11-10(23-3)8(6-24-28(20,21)22)25-12(11)15-5-4-9(16)14-13(15)17/h4-5,7-8,10-12H,6H2,1-3H3,(H,18,19)(H,14,16,17)(H2,20,21,22)/t8-,10-,11-,12-/m1/s1
InChIKeyAJCJWIZXRWIRKF-HJQYOEGKSA-N
MW444.27 g/mol
LogP-0.46
Rot. Bonds8

About [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 140911461) has the molecular formula C13H22N2O11P2 and a molecular weight of 444.27 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID140911461
Molecular FormulaC13H22N2O11P2
Molecular Weight444.27 g/mol
Exact Mass444.07
IUPAC Name[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCO[C@H]1[C@@H](OP(=O)(O)C(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C13H22N2O11P2/c1-7(2)27(18,19)26-11-10(23-3)8(6-24-28(20,21)22)25-12(11)15-5-4-9(16)14-13(15)17/h4-5,7-8,10-12H,6H2,1-3H3,(H,18,19)(H,14,16,17)(H2,20,21,22)/t8-,10-,11-,12-/m1/s1
InChIKeyAJCJWIZXRWIRKF-HJQYOEGKSA-N
XLogP-0.46
TPSA186.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic 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,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118933205
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 118933232
[(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
Uridine 5'-monophosphate, disodium salt
CID 123134060
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
CID 88572292
CID 88572292
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (CID 140911461) is [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is CO[C@H]1[C@@H](OP(=O)(O)C(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is AJCJWIZXRWIRKF-HJQYOEGKSA-N. The full InChI is InChI=1S/C13H22N2O11P2/c1-7(2)27(18,19)26-11-10(23-3)8(6-24-28(20,21)22)25-12(11)15-5-4-9(16)14-13(15)17/h4-5,7-8,10-12H,6H2,1-3H3,(H,18,19)(H,14,16,17)(H2,20,21,22)/t8-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 444.27 g/mol, XLogP of -0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 140911461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).