acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride

C17H29ClN2O12 — CID 174057949

IUPACacetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride
SMILESCC(=O)O.CC(=O)O.CC(=O)O.Cl.NC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H6N2O.C5H10O5.3C2H4O2.ClH/c7-6(9)5-2-1-3-8-4-5;6-1-2-3(7)4(8)5(9)10-2;3*1-2(3)4;/h1-4H,(H2,7,9);2-9H,1H2;3*1H3,(H,3,4);1H/t;2-,3-,4-,5?;;;;/m.1..../s1
InChIKeyGWARNDYHTXNUHO-LMTZVCRGSA-N
MW488.87 g/mol
LogP-1.71
Rot. Bonds2

About acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride

acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride (PubChem CID 174057949) has the molecular formula C17H29ClN2O12 and a molecular weight of 488.87 g/mol. Its IUPAC name is acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Nameacetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride
PubChem CID174057949
Molecular FormulaC17H29ClN2O12
Molecular Weight488.87 g/mol
Exact Mass488.14
IUPAC Nameacetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride
SMILESCC(=O)O.CC(=O)O.CC(=O)O.Cl.NC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H6N2O.C5H10O5.3C2H4O2.ClH/c7-6(9)5-2-1-3-8-4-5;6-1-2-3(7)4(8)5(9)10-2;3*1-2(3)4;/h1-4H,(H2,7,9);2-9H,1H2;3*1H3,(H,3,4);1H/t;2-,3-,4-,5?;;;;/m.1..../s1
InChIKeyGWARNDYHTXNUHO-LMTZVCRGSA-N
XLogP-1.71
TPSA258.03 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.87
LogP ≤ 5-1.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

pyridine-3-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl acetate
CID 118561886
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 66705749
benzene;pyridine-3-carboxamide
CID 66766032
N'-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbohydrazide
CID 7378080
oxalic acid;pyridine-3-carboxamide
CID 69110411
methane;pyridine-3-carboxamide
CID 19390506
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
CID 175154223
CID 175154223
butanedioic acid;pyridine-3-carboxamide
CID 159465776
4-carbamoylbenzoic acid;pyridine-3-carboxamide
CID 70159642
azane;platinum(4+);pyridine-3-carboxamide;dichloride
CID 71548674
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
CID 152756049

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride?
The IUPAC name of acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride (CID 174057949) is acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride is CC(=O)O.CC(=O)O.CC(=O)O.Cl.NC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride?
The InChIKey is GWARNDYHTXNUHO-LMTZVCRGSA-N. The full InChI is InChI=1S/C6H6N2O.C5H10O5.3C2H4O2.ClH/c7-6(9)5-2-1-3-8-4-5;6-1-2-3(7)4(8)5(9)10-2;3*1-2(3)4;/h1-4H,(H2,7,9);2-9H,1H2;3*1H3,(H,3,4);1H/t;2-,3-,4-,5?;;;;/m.1..../s1.
What are the key properties of acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride?
acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride has a molecular weight of 488.87 g/mol, XLogP of -1.71, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 174057949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).