(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol

C26H25NO6S — CID 54769310

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccccc4)s3)c(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H25NO6S/c28-13-19-23(30)24(31)25(32)26(33-19)18-10-15(22(29)17-9-5-4-8-16(17)18)11-21-27-12-20(34-21)14-6-2-1-3-7-14/h1-10,12,19,23-26,28-32H,11,13H2/t19-,23-,24+,25-,26+/m1/s1
InChIKeyRNDFCPZWWSMECM-FRTMRTDSSA-N
MW479.55 g/mol
LogP2.77
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol (PubChem CID 54769310) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol
PubChem CID54769310
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccccc4)s3)c(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H25NO6S/c28-13-19-23(30)24(31)25(32)26(33-19)18-10-15(22(29)17-9-5-4-8-16(17)18)11-21-27-12-20(34-21)14-6-2-1-3-7-14/h1-10,12,19,23-26,28-32H,11,13H2/t19-,23-,24+,25-,26+/m1/s1
InChIKeyRNDFCPZWWSMECM-FRTMRTDSSA-N
XLogP2.77
TPSA123.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol (CID 54769310) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccccc4)s3)c(O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol?
The InChIKey is RNDFCPZWWSMECM-FRTMRTDSSA-N. The full InChI is InChI=1S/C26H25NO6S/c28-13-19-23(30)24(31)25(32)26(33-19)18-10-15(22(29)17-9-5-4-8-16(17)18)11-21-27-12-20(34-21)14-6-2-1-3-7-14/h1-10,12,19,23-26,28-32H,11,13H2/t19-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol has a molecular weight of 479.55 g/mol, XLogP of 2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-[(5-phenyl-1,3-thiazol-2-yl)methyl]naphthalen-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 54769310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).