(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol

C9H15N3O5 — CID 135564845

IUPAC(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
SMILESC/C(=N\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1
InChIKeyAMXVYJYMZLDINS-RSWLNLDNSA-N
MW245.23 g/mol
LogP-1.64
Rot. Bonds5

About (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol

(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol (PubChem CID 135564845) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
PubChem CID135564845
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
SMILESC/C(=N\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1
InChIKeyAMXVYJYMZLDINS-RSWLNLDNSA-N
XLogP-1.64
TPSA142.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.23
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol (CID 135564845) is (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol is C/C(=N\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1.
What is the InChIKey of (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
The InChIKey is AMXVYJYMZLDINS-RSWLNLDNSA-N. The full InChI is InChI=1S/C9H15N3O5/c1-4(12-17)9-10-2-5(11-9)7(15)8(16)6(14)3-13/h2,6-8,13-17H,3H2,1H3,(H,10,11)/b12-4+/t6-,7-,8-/m1/s1.
What are the key properties of (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol?
(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol has a molecular weight of 245.23 g/mol, XLogP of -1.64, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 135564845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).