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

C16H22N3NaO8 — CID 163285496

IUPACsodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate
SMILESCN(CCCC(O[C@@H]1OC(C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O)c1cccnc1)N=O.[Na+]
InChIInChI=1S/C16H23N3O8.Na/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);/q;+1/p-1/t10?,11-,12+,13-,14?,16+;/m0./s1
InChIKeyJBSOELKOANQAEZ-OHRTYUTQSA-M
MW407.36 g/mol
LogP-4.91
Rot. Bonds9

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

sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate (PubChem CID 163285496) has the molecular formula C16H22N3NaO8 and a molecular weight of 407.36 g/mol. Its IUPAC name is sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namesodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate
PubChem CID163285496
Molecular FormulaC16H22N3NaO8
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Namesodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate
SMILESCN(CCCC(O[C@@H]1OC(C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O)c1cccnc1)N=O.[Na+]
InChIInChI=1S/C16H23N3O8.Na/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);/q;+1/p-1/t10?,11-,12+,13-,14?,16+;/m0./s1
InChIKeyJBSOELKOANQAEZ-OHRTYUTQSA-M
XLogP-4.91
TPSA164.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 5-4.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate
CID 74603426
sodium (3S,4R,6R)-3,4,5-trihydroxy-6-[(3S)-2-oxo-5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-3-yl]oxyoxane-2-carboxylate
CID 172641992
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
(3S,4S,6R)-6-(1-carboxylato-2-hydroxyethoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 162706890
6-[1-(4-tert-butylphenyl)-4-oxobutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115014
sodium (2S,3S,4S,5R,6S)-6-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 71750727
sodium 3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylate
CID 53398703
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
CID 165036661
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
1-pyridin-3-ylhexyl N-methylcarbamate
CID 67346880
3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
CID 171114881

Frequently Asked Questions

What is the IUPAC name of sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate?
The IUPAC name of sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate (CID 163285496) is sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate.
What is the SMILES notation for sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate?
The canonical SMILES for sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate is CN(CCCC(O[C@@H]1OC(C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O)c1cccnc1)N=O.[Na+].
What is the InChIKey of sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate?
The InChIKey is JBSOELKOANQAEZ-OHRTYUTQSA-M. The full InChI is InChI=1S/C16H23N3O8.Na/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);/q;+1/p-1/t10?,11-,12+,13-,14?,16+;/m0./s1.
What are the key properties of sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate?
sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate has a molecular weight of 407.36 g/mol, XLogP of -4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylate is sourced from PubChem (CID 163285496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).