sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate

C11H16NNaO8 — CID 175683869

IUPACsodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O.[Na+]
InChIInChI=1S/C11H17NO8.Na/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13;/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1
InChIKeyDQNKELIJSZBCBE-VCFRRRQNSA-M
MW313.24 g/mol
LogP-6.42
Rot. Bonds5

About sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate

sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate (PubChem CID 175683869) has the molecular formula C11H16NNaO8 and a molecular weight of 313.24 g/mol. Its IUPAC name is sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate.

Molecular Properties

Compound Namesodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate
PubChem CID175683869
Molecular FormulaC11H16NNaO8
Molecular Weight313.24 g/mol
Exact Mass313.08
IUPAC Namesodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O.[Na+]
InChIInChI=1S/C11H17NO8.Na/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13;/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1
InChIKeyDQNKELIJSZBCBE-VCFRRRQNSA-M
XLogP-6.42
TPSA162.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 5-6.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate?
The IUPAC name of sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate (CID 175683869) is sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate.
What is the SMILES notation for sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate?
The canonical SMILES for sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate is C/C([O-])=N\[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O.[Na+].
What is the InChIKey of sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate?
The InChIKey is DQNKELIJSZBCBE-VCFRRRQNSA-M. The full InChI is InChI=1S/C11H17NO8.Na/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13;/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19);/q;+1/p-1/t5-,6+,8+,9+,10+;/m0./s1.
What are the key properties of sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate?
sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate has a molecular weight of 313.24 g/mol, XLogP of -6.42, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2R,3R,4S)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]ethanimidate is sourced from PubChem (CID 175683869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).