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

C10H14N4O4 — CID 25050317

IUPAC(1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cnc(-c2ncc[nH]2)[nH]1
InChIInChI=1S/C10H14N4O4/c15-4-6(16)8(18)7(17)5-3-13-10(14-5)9-11-1-2-12-9/h1-3,6-8,15-18H,4H2,(H,11,12)(H,13,14)/t6-,7-,8-/m1/s1
InChIKeyVNNRJKXUNVVHEK-BWZBUEFSSA-N
MW254.25 g/mol
LogP-1.45
Rot. Bonds5

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

(1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol (PubChem CID 25050317) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
PubChem CID25050317
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)c1cnc(-c2ncc[nH]2)[nH]1
InChIInChI=1S/C10H14N4O4/c15-4-6(16)8(18)7(17)5-3-13-10(14-5)9-11-1-2-12-9/h1-3,6-8,15-18H,4H2,(H,11,12)(H,13,14)/t6-,7-,8-/m1/s1
InChIKeyVNNRJKXUNVVHEK-BWZBUEFSSA-N
XLogP-1.45
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol (CID 25050317) is (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)c1cnc(-c2ncc[nH]2)[nH]1.
What is the InChIKey of (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The InChIKey is VNNRJKXUNVVHEK-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H14N4O4/c15-4-6(16)8(18)7(17)5-3-13-10(14-5)9-11-1-2-12-9/h1-3,6-8,15-18H,4H2,(H,11,12)(H,13,14)/t6-,7-,8-/m1/s1.
What are the key properties of (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol has a molecular weight of 254.25 g/mol, XLogP of -1.45, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 25050317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).