(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate

C8H15N2O7- — CID 20831664

IUPAC(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate
SMILESC/[N+]([O-])=N/CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[O-]
InChIInChI=1S/C8H15N2O7/c1-10(15)9-3-16-7-6(13)5(12)4(2-11)17-8(7)14/h4-8,11-13H,2-3H2,1H3/q-1/b10-9-/t4-,5-,6+,7-,8-/m1/s1
InChIKeyHMRBWHREBPGLED-LBCXAKKBSA-N
MW251.21 g/mol
LogP-3.28
Rot. Bonds4

About (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate

(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate (PubChem CID 20831664) has the molecular formula C8H15N2O7- and a molecular weight of 251.21 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate
PubChem CID20831664
Molecular FormulaC8H15N2O7-
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate
SMILESC/[N+]([O-])=N/CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[O-]
InChIInChI=1S/C8H15N2O7/c1-10(15)9-3-16-7-6(13)5(12)4(2-11)17-8(7)14/h4-8,11-13H,2-3H2,1H3/q-1/b10-9-/t4-,5-,6+,7-,8-/m1/s1
InChIKeyHMRBWHREBPGLED-LBCXAKKBSA-N
XLogP-3.28
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-3.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium
CID 5320067
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934
4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-olate
CID 18755257
(E)-methyl-oxido-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium
CID 6438128
sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 67553377
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
CID 21115851
ethane;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 170573273
(2S,3S,4S,5S,6R)-3-ethoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70232316
(2R,5S)-5-ethoxy-2,6-bis(hydroxymethyl)oxane-3,4-diol
CID 174113767
(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 67720038
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate?
The IUPAC name of (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate (CID 20831664) is (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate.
What is the SMILES notation for (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate?
The canonical SMILES for (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate is C/[N+]([O-])=N/CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[O-].
What is the InChIKey of (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate?
The InChIKey is HMRBWHREBPGLED-LBCXAKKBSA-N. The full InChI is InChI=1S/C8H15N2O7/c1-10(15)9-3-16-7-6(13)5(12)4(2-11)17-8(7)14/h4-8,11-13H,2-3H2,1H3/q-1/b10-9-/t4-,5-,6+,7-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate?
(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate has a molecular weight of 251.21 g/mol, XLogP of -3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(Z)-[methyl(oxido)azaniumylidene]amino]methoxy]oxan-2-olate is sourced from PubChem (CID 20831664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).