(1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate

C10H15N3O6 — CID 135928050

IUPAC(1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate
SMILESO.OC[C@@H](O)[C@@H](O)[C@H](O)c1cnc(-c2ccon2)[nH]1
InChIInChI=1S/C10H13N3O5.H2O/c14-4-7(15)9(17)8(16)6-3-11-10(12-6)5-1-2-18-13-5;/h1-3,7-9,14-17H,4H2,(H,11,12);1H2/t7-,8-,9-;/m1./s1
InChIKeyNOENEOQKXHREBN-AQLQUXDBSA-N
MW273.25 g/mol
LogP-2.01
Rot. Bonds5

About (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate

(1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate (PubChem CID 135928050) has the molecular formula C10H15N3O6 and a molecular weight of 273.25 g/mol. Its IUPAC name is (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate.

Molecular Properties

Compound Name(1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate
PubChem CID135928050
Molecular FormulaC10H15N3O6
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate
SMILESO.OC[C@@H](O)[C@@H](O)[C@H](O)c1cnc(-c2ccon2)[nH]1
InChIInChI=1S/C10H13N3O5.H2O/c14-4-7(15)9(17)8(16)6-3-11-10(12-6)5-1-2-18-13-5;/h1-3,7-9,14-17H,4H2,(H,11,12);1H2/t7-,8-,9-;/m1./s1
InChIKeyNOENEOQKXHREBN-AQLQUXDBSA-N
XLogP-2.01
TPSA167.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate?
The IUPAC name of (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate (CID 135928050) is (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate.
What is the SMILES notation for (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate?
The canonical SMILES for (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate is O.OC[C@@H](O)[C@@H](O)[C@H](O)c1cnc(-c2ccon2)[nH]1.
What is the InChIKey of (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate?
The InChIKey is NOENEOQKXHREBN-AQLQUXDBSA-N. The full InChI is InChI=1S/C10H13N3O5.H2O/c14-4-7(15)9(17)8(16)6-3-11-10(12-6)5-1-2-18-13-5;/h1-3,7-9,14-17H,4H2,(H,11,12);1H2/t7-,8-,9-;/m1./s1.
What are the key properties of (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate?
(1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate has a molecular weight of 273.25 g/mol, XLogP of -2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate is sourced from PubChem (CID 135928050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).