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

C21H24N2O5 — CID 58843422

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)nc2ccccc21
InChIInChI=1S/C21H24N2O5/c1-23-15-8-3-2-7-14(15)22-17(23)10-12-5-4-6-13(9-12)21-20(27)19(26)18(25)16(11-24)28-21/h2-9,16,18-21,24-27H,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyPEQQPPGSKBANLN-RQXATKFSSA-N
MW384.43 g/mol
LogP0.68
Rot. Bonds4

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 58843422) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID58843422
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)nc2ccccc21
InChIInChI=1S/C21H24N2O5/c1-23-15-8-3-2-7-14(15)22-17(23)10-12-5-4-6-13(9-12)21-20(27)19(26)18(25)16(11-24)28-21/h2-9,16,18-21,24-27H,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyPEQQPPGSKBANLN-RQXATKFSSA-N
XLogP0.68
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 58843422) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol is Cn1c(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)nc2ccccc21.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is PEQQPPGSKBANLN-RQXATKFSSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-23-15-8-3-2-7-14(15)22-17(23)10-12-5-4-6-13(9-12)21-20(27)19(26)18(25)16(11-24)28-21/h2-9,16,18-21,24-27H,10-11H2,1H3/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 384.43 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(1-methylbenzimidazol-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58843422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).