[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C11H14Cl2N2O7P+ — CID 121300373

IUPAC[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)C(O)C2(Cl)Cl)c1
InChIInChI=1S/C11H13Cl2N2O7P/c12-11(13)8(16)7(5-21-23(18,19)20)22-10(11)15-3-1-2-6(4-15)9(14)17/h1-4,7-8,10,16H,5H2,(H3-,14,17,18,19,20)/p+1/t7-,8?,10-/m1/s1
InChIKeyRNCMTCLLAILPFS-HUWCLSLFSA-O
MW388.12 g/mol
LogP-0.39
Rot. Bonds5

About [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 121300373) has the molecular formula C11H14Cl2N2O7P+ and a molecular weight of 388.12 g/mol. Its IUPAC name is [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID121300373
Molecular FormulaC11H14Cl2N2O7P+
Molecular Weight388.12 g/mol
Exact Mass386.99
IUPAC Name[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)C(O)C2(Cl)Cl)c1
InChIInChI=1S/C11H13Cl2N2O7P/c12-11(13)8(16)7(5-21-23(18,19)20)22-10(11)15-3-1-2-6(4-15)9(14)17/h1-4,7-8,10,16H,5H2,(H3-,14,17,18,19,20)/p+1/t7-,8?,10-/m1/s1
InChIKeyRNCMTCLLAILPFS-HUWCLSLFSA-O
XLogP-0.39
TPSA143.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.12
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 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,5R)-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] acetate
CID 149456850
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 74961197
1-[3-fluoro-4-hydroxy-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 167994931
bis(2-aminoacetic acid);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 175606725
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 130187489
methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162496773
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 121300373) is [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)C(O)C2(Cl)Cl)c1.
What is the InChIKey of [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is RNCMTCLLAILPFS-HUWCLSLFSA-O. The full InChI is InChI=1S/C11H13Cl2N2O7P/c12-11(13)8(16)7(5-21-23(18,19)20)22-10(11)15-3-1-2-6(4-15)9(14)17/h1-4,7-8,10,16H,5H2,(H3-,14,17,18,19,20)/p+1/t7-,8?,10-/m1/s1.
What are the key properties of [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 388.12 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 121300373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).