[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate

C14H22N2O8P+ — CID 130187489

IUPAC[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC[C@H]1OC([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N2O8P/c1-8(2)24-25(20,21)22-7-10-11(17)12(18)14(23-10)16-5-3-4-9(6-16)13(15)19/h3-6,8,10-12,14,17-18H,7H2,1-2H3,(H2-,15,19,20,21)/p+1/t10-,11-,12-,14?/m1/s1
InChIKeyRWOZVCAEUJTVPA-ZXRVKKJVSA-O
MW377.31 g/mol
LogP-0.77
Rot. Bonds7

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

[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 130187489) has the molecular formula C14H22N2O8P+ and a molecular weight of 377.31 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID130187489
Molecular FormulaC14H22N2O8P+
Molecular Weight377.31 g/mol
Exact Mass377.11
IUPAC Name[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OC[C@H]1OC([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N2O8P/c1-8(2)24-25(20,21)22-7-10-11(17)12(18)14(23-10)16-5-3-4-9(6-16)13(15)19/h3-6,8,10-12,14,17-18H,7H2,1-2H3,(H2-,15,19,20,21)/p+1/t10-,11-,12-,14?/m1/s1
InChIKeyRWOZVCAEUJTVPA-ZXRVKKJVSA-O
XLogP-0.77
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate
CID 134350198
[(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
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate
CID 146470911
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591
1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 162489674
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium
CID 157020844
methyl (2S)-3-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159765456

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 130187489) is [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OC[C@H]1OC([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is RWOZVCAEUJTVPA-ZXRVKKJVSA-O. The full InChI is InChI=1S/C14H21N2O8P/c1-8(2)24-25(20,21)22-7-10-11(17)12(18)14(23-10)16-5-3-4-9(6-16)13(15)19/h3-6,8,10-12,14,17-18H,7H2,1-2H3,(H2-,15,19,20,21)/p+1/t10-,11-,12-,14?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 377.31 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 130187489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).