4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid

C20H20N2O7S — CID 162903189

IUPAC4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid
SMILESCSc1ccc(C(=O)O)c2nc3cccc(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)c3nc12
InChIInChI=1S/C20H20N2O7S/c1-8-16(23)17(24)18(25)20(28-8)29-11-5-3-4-10-14(11)22-15-12(30-2)7-6-9(19(26)27)13(15)21-10/h3-8,16-18,20,23-25H,1-2H3,(H,26,27)/t8?,16-,17?,18-,20-/m0/s1
InChIKeyVGDKDGBMEZJAMP-XQEYMWFJSA-N
MW432.45 g/mol
LogP1.41
Rot. Bonds4

About 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid

4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid (PubChem CID 162903189) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid
PubChem CID162903189
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid
SMILESCSc1ccc(C(=O)O)c2nc3cccc(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)c3nc12
InChIInChI=1S/C20H20N2O7S/c1-8-16(23)17(24)18(25)20(28-8)29-11-5-3-4-10-14(11)22-15-12(30-2)7-6-9(19(26)27)13(15)21-10/h3-8,16-18,20,23-25H,1-2H3,(H,26,27)/t8?,16-,17?,18-,20-/m0/s1
InChIKeyVGDKDGBMEZJAMP-XQEYMWFJSA-N
XLogP1.41
TPSA142.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
CID 78096924
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1-carboxylate
CID 139585741
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
acetic acid;1-methylsulfanylphenazine
CID 175441164
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
[2,4-dihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 101458723
[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-[(1S)-1-hydroxyethyl]phenazine-1-carboxylate
CID 162896028
8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzoxazine-2,4-dione
CID 162816317
6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid
CID 56928077
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid (CID 162903189) is 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid is CSc1ccc(C(=O)O)c2nc3cccc(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)c3nc12.
What is the InChIKey of 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid?
The InChIKey is VGDKDGBMEZJAMP-XQEYMWFJSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-8-16(23)17(24)18(25)20(28-8)29-11-5-3-4-10-14(11)22-15-12(30-2)7-6-9(19(26)27)13(15)21-10/h3-8,16-18,20,23-25H,1-2H3,(H,26,27)/t8?,16-,17?,18-,20-/m0/s1.
What are the key properties of 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid?
4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid has a molecular weight of 432.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid is sourced from PubChem (CID 162903189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).