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

C14H21N2O8P — CID 134350198

IUPAC[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl 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)/t10-,11-,12-,14?/m1/s1
InChIKeyRWOZVCAEUJTVPA-ZXRVKKJVSA-N
MW376.30 g/mol
LogP-1.40
Rot. Bonds7

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

[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate (PubChem CID 134350198) has the molecular formula C14H21N2O8P and a molecular weight of 376.30 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 phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate
PubChem CID134350198
Molecular FormulaC14H21N2O8P
Molecular Weight376.30 g/mol
Exact Mass376.10
IUPAC Name[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl 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)/t10-,11-,12-,14?/m1/s1
InChIKeyRWOZVCAEUJTVPA-ZXRVKKJVSA-N
XLogP-1.40
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 hydrogen phosphate
CID 130187489
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[(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
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 phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium
CID 157020844
[(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,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(2S,3R,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46936370

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 phosphate?
The IUPAC name of [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate (CID 134350198) is [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl 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 phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl 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 phosphate?
The InChIKey is RWOZVCAEUJTVPA-ZXRVKKJVSA-N. 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)/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 phosphate?
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl phosphate has a molecular weight of 376.30 g/mol, XLogP of -1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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 phosphate is sourced from PubChem (CID 134350198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).