(2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol

C8H12N2O4 — CID 101115476

IUPAC(2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](n2ccnc2)OC[C@H]1O
InChIInChI=1S/C8H12N2O4/c11-5-3-14-8(7(13)6(5)12)10-2-1-9-4-10/h1-2,4-8,11-13H,3H2/t5-,6+,7-,8+/m1/s1
InChIKeyCQQKYLCKARPZJR-CWKFCGSDSA-N
MW200.19 g/mol
LogP-1.51
Rot. Bonds1

About (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol

(2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol (PubChem CID 101115476) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol
PubChem CID101115476
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](n2ccnc2)OC[C@H]1O
InChIInChI=1S/C8H12N2O4/c11-5-3-14-8(7(13)6(5)12)10-2-1-9-4-10/h1-2,4-8,11-13H,3H2/t5-,6+,7-,8+/m1/s1
InChIKeyCQQKYLCKARPZJR-CWKFCGSDSA-N
XLogP-1.51
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol (CID 101115476) is (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](n2ccnc2)OC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol?
The InChIKey is CQQKYLCKARPZJR-CWKFCGSDSA-N. The full InChI is InChI=1S/C8H12N2O4/c11-5-3-14-8(7(13)6(5)12)10-2-1-9-4-10/h1-2,4-8,11-13H,3H2/t5-,6+,7-,8+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol?
(2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol has a molecular weight of 200.19 g/mol, XLogP of -1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-imidazol-1-yloxane-3,4,5-triol is sourced from PubChem (CID 101115476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).