(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid

C16H23N3O8 — CID 92855781

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
SMILESCN(CCC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O
InChIInChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyKNPUXTWHFSLCDT-SFYOKDCNSA-N
MW385.37 g/mol
LogP-0.58
Rot. Bonds9

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid (PubChem CID 92855781) has the molecular formula C16H23N3O8 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
PubChem CID92855781
Molecular FormulaC16H23N3O8
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
SMILESCN(CCC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O
InChIInChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyKNPUXTWHFSLCDT-SFYOKDCNSA-N
XLogP-0.58
TPSA162.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate
CID 163285496
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 90470547
6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115014
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
CID 91802206
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid
CID 131837563
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(2S,3S,4S,5R,6R)-6-[(1R)-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146019672
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid (CID 92855781) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid is CN(CCC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid?
The InChIKey is KNPUXTWHFSLCDT-SFYOKDCNSA-N. The full InChI is InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10-,11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of -0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 92855781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).