(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid

C24H23NO8 — CID 171382125

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid
SMILES[2H]c1nc(C(c2c([2H])c([2H])c(O)c([2H])c2[2H])c2c([2H])c([2H])c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([2H])c2[2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyRRVPDCNRRXUDQK-BWTBSPKHSA-N
MW465.52 g/mol
LogP1.24
Rot. Bonds6

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 171382125) has the molecular formula C24H23NO8 and a molecular weight of 465.52 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid
PubChem CID171382125
Molecular FormulaC24H23NO8
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid
SMILES[2H]c1nc(C(c2c([2H])c([2H])c(O)c([2H])c2[2H])c2c([2H])c([2H])c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([2H])c2[2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyRRVPDCNRRXUDQK-BWTBSPKHSA-N
XLogP1.24
TPSA149.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid (CID 171382125) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid is [2H]c1nc(C(c2c([2H])c([2H])c(O)c([2H])c2[2H])c2c([2H])c([2H])c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c([2H])c2[2H])c([2H])c([2H])c1[2H].
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is RRVPDCNRRXUDQK-BWTBSPKHSA-N. The full InChI is InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 465.52 g/mol, XLogP of 1.24, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,5,6-tetradeuterio-4-[(2,3,5,6-tetradeuterio-4-hydroxyphenyl)-(3,4,5,6-tetradeuterio-2-pyridinyl)methyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 171382125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).