[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate

C21H22N2O7 — CID 162896028

IUPAC[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate
SMILESC[C@H](O)c1cccc2nc3c(C(=O)O[C@@H]4[C@@H](O)[C@H](C)O[C@H](O)[C@H]4O)cccc3nc12
InChIInChI=1S/C21H22N2O7/c1-9(24)11-5-3-7-13-15(11)22-14-8-4-6-12(16(14)23-13)20(27)30-19-17(25)10(2)29-21(28)18(19)26/h3-10,17-19,21,24-26,28H,1-2H3/t9-,10-,17-,18-,19+,21-/m0/s1
InChIKeyPUQJQWLXPKZAPU-KYQCRLOCSA-N
MW414.41 g/mol
LogP0.82
Rot. Bonds3

About [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate

[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate (PubChem CID 162896028) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate
PubChem CID162896028
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate
SMILESC[C@H](O)c1cccc2nc3c(C(=O)O[C@@H]4[C@@H](O)[C@H](C)O[C@H](O)[C@H]4O)cccc3nc12
InChIInChI=1S/C21H22N2O7/c1-9(24)11-5-3-7-13-15(11)22-14-8-4-6-12(16(14)23-13)20(27)30-19-17(25)10(2)29-21(28)18(19)26/h3-10,17-19,21,24-26,28H,1-2H3/t9-,10-,17-,18-,19+,21-/m0/s1
InChIKeyPUQJQWLXPKZAPU-KYQCRLOCSA-N
XLogP0.82
TPSA142.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
CID 78096924
1-O-[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl] 6-O-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate
CID 71524390
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1-carboxylate
CID 139585741
6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid
CID 56928077
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-hydroxybenzoate
CID 10779379
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
diethyl phenazine-1,6-dicarboxylate
CID 71514835
[(2R,4S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-hydroxybenzoate
CID 142307944
methyl 6-[(1S,2R,6S)-1-hydroxy-2-methoxycarbonyl-6-methyloctyl]phenazine-1-carboxylate
CID 57380560
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-(methylamino)benzoate
CID 51693364

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate?
The IUPAC name of [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate (CID 162896028) is [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate is C[C@H](O)c1cccc2nc3c(C(=O)O[C@@H]4[C@@H](O)[C@H](C)O[C@H](O)[C@H]4O)cccc3nc12.
What is the InChIKey of [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate?
The InChIKey is PUQJQWLXPKZAPU-KYQCRLOCSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-9(24)11-5-3-7-13-15(11)22-14-8-4-6-12(16(14)23-13)20(27)30-19-17(25)10(2)29-21(28)18(19)26/h3-10,17-19,21,24-26,28H,1-2H3/t9-,10-,17-,18-,19+,21-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate?
[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate is sourced from PubChem (CID 162896028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).