[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C11H18NO9P — CID 163144822

IUPAC[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESO=C(O)C1C=CC[NH+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C11H18NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-2,6-10,13-14H,3-5H2,(H,15,16)(H2,17,18,19)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyLDPQBBVLVLEPSE-BHRXDNSCSA-N
MW339.24 g/mol
LogP-3.93
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 163144822) has the molecular formula C11H18NO9P and a molecular weight of 339.24 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID163144822
Molecular FormulaC11H18NO9P
Molecular Weight339.24 g/mol
Exact Mass339.07
IUPAC Name[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESO=C(O)C1C=CC[NH+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C11H18NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-2,6-10,13-14H,3-5H2,(H,15,16)(H2,17,18,19)/t6?,7-,8-,9-,10-/m1/s1
InChIKeyLDPQBBVLVLEPSE-BHRXDNSCSA-N
XLogP-3.93
TPSA161.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 5-3.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium (3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 171320787
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 42609823
1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163174269
sodium [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
CID 90476501
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 163304471
[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazol-1-yloxolan-2-yl]methyl hydrogen phosphate
CID 24971459
[(2R,3S,4R,5R)-5-(3-carbamoyl-2,4,5,6-tetradeuteriopyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 162642099
[(2R,3S,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 134940370
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 163144822) is [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is O=C(O)C1C=CC[NH+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is LDPQBBVLVLEPSE-BHRXDNSCSA-N. The full InChI is InChI=1S/C11H18NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-2,6-10,13-14H,3-5H2,(H,15,16)(H2,17,18,19)/t6?,7-,8-,9-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 339.24 g/mol, XLogP of -3.93, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 163144822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).