(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid

C27H33F3N3O6S+ — CID 71752654

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid
SMILESC[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H32F3N3O6S/c1-33(25-23(36)21(34)22(35)24(39-25)26(37)38)13-11-31(12-14-33)9-4-10-32-17-5-2-3-6-19(17)40-20-8-7-16(15-18(20)32)27(28,29)30/h2-3,5-8,15,21-25,34-36H,4,9-14H2,1H3/p+1/t21-,22-,23+,24-,25+/m0/s1
InChIKeyAFYPHWNGUDUHIW-ARXROMJUSA-O
MW584.64 g/mol
LogP2.35
Rot. Bonds6

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid (PubChem CID 71752654) has the molecular formula C27H33F3N3O6S+ and a molecular weight of 584.64 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid
PubChem CID71752654
Molecular FormulaC27H33F3N3O6S+
Molecular Weight584.64 g/mol
Exact Mass584.20
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid
SMILESC[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C27H32F3N3O6S/c1-33(25-23(36)21(34)22(35)24(39-25)26(37)38)13-11-31(12-14-33)9-4-10-32-17-5-2-3-6-19(17)40-20-8-7-16(15-18(20)32)27(28,29)30/h2-3,5-8,15,21-25,34-36H,4,9-14H2,1H3/p+1/t21-,22-,23+,24-,25+/m0/s1
InChIKeyAFYPHWNGUDUHIW-ARXROMJUSA-O
XLogP2.35
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid (CID 71752654) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid is C[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid?
The InChIKey is AFYPHWNGUDUHIW-ARXROMJUSA-O. The full InChI is InChI=1S/C27H32F3N3O6S/c1-33(25-23(36)21(34)22(35)24(39-25)26(37)38)13-11-31(12-14-33)9-4-10-32-17-5-2-3-6-19(17)40-20-8-7-16(15-18(20)32)27(28,29)30/h2-3,5-8,15,21-25,34-36H,4,9-14H2,1H3/p+1/t21-,22-,23+,24-,25+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid has a molecular weight of 584.64 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-methyl-4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-ium-1-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 71752654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).