2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate

C15H31N2O9P — CID 153301811

IUPAC2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate
SMILESCOC1OC(C(=O)NCCOP(=O)([O-])CC[N+](C)(C)C)[C@@H](OC)[C@H](O)[C@H]1O
InChIInChI=1S/C15H31N2O9P/c1-17(2,3)7-9-27(21,22)25-8-6-16-14(20)13-12(23-4)10(18)11(19)15(24-5)26-13/h10-13,15,18-19H,6-9H2,1-5H3,(H-,16,20,21,22)/t10-,11-,12+,13?,15?/m1/s1
InChIKeyJLDMCZCQSFAJEW-BIEYCCQWSA-N
MW414.39 g/mol
LogP-2.51
Rot. Bonds10

About 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate

2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate (PubChem CID 153301811) has the molecular formula C15H31N2O9P and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate.

Molecular Properties

Compound Name2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate
PubChem CID153301811
Molecular FormulaC15H31N2O9P
Molecular Weight414.39 g/mol
Exact Mass414.18
IUPAC Name2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate
SMILESCOC1OC(C(=O)NCCOP(=O)([O-])CC[N+](C)(C)C)[C@@H](OC)[C@H](O)[C@H]1O
InChIInChI=1S/C15H31N2O9P/c1-17(2,3)7-9-27(21,22)25-8-6-16-14(20)13-12(23-4)10(18)11(19)15(24-5)26-13/h10-13,15,18-19H,6-9H2,1-5H3,(H-,16,20,21,22)/t10-,11-,12+,13?,15?/m1/s1
InChIKeyJLDMCZCQSFAJEW-BIEYCCQWSA-N
XLogP-2.51
TPSA146.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S,4R,5R)-6-[(3S,4R,5R)-4,5-dihydroxy-6-methoxy-2-prop-1-en-2-yloxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
CID 153301834
2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
CID 157175711
3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 153301847
CID 131878561
CID 131878561
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(2R,3S)-6-[(3S,5S,6R)-2-carboxy-4-hydroxy-6-methoxy-5-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethylcarbamoyloxy]oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 155602354
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 130360083
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate?
The IUPAC name of 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate (CID 153301811) is 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate.
What is the SMILES notation for 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate?
The canonical SMILES for 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate is COC1OC(C(=O)NCCOP(=O)([O-])CC[N+](C)(C)C)[C@@H](OC)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate?
The InChIKey is JLDMCZCQSFAJEW-BIEYCCQWSA-N. The full InChI is InChI=1S/C15H31N2O9P/c1-17(2,3)7-9-27(21,22)25-8-6-16-14(20)13-12(23-4)10(18)11(19)15(24-5)26-13/h10-13,15,18-19H,6-9H2,1-5H3,(H-,16,20,21,22)/t10-,11-,12+,13?,15?/m1/s1.
What are the key properties of 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate?
2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate has a molecular weight of 414.39 g/mol, XLogP of -2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate is sourced from PubChem (CID 153301811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).