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

C9H19N3O7 — CID 135565640

IUPAC(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate
SMILESC/C(=N\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1.O.O
InChIInChI=1S/C9H15N3O5.2H2O/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);2*1H2/b12-4+;;/t6-,7-,8-;;/m1../s1
InChIKeyAJVKDZILVNPFFC-ZQBMOEMVSA-N
MW281.27 g/mol
LogP-3.29
Rot. Bonds5

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

(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate (PubChem CID 135565640) has the molecular formula C9H19N3O7 and a molecular weight of 281.27 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;dihydrate.

Molecular Properties

Compound Name(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate
PubChem CID135565640
Molecular FormulaC9H19N3O7
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate
SMILESC/C(=N\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1.O.O
InChIInChI=1S/C9H15N3O5.2H2O/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);2*1H2/b12-4+;;/t6-,7-,8-;;/m1../s1
InChIKeyAJVKDZILVNPFFC-ZQBMOEMVSA-N
XLogP-3.29
TPSA205.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.27
LogP ≤ 5-3.29
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;dihydrate?
The IUPAC name of (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate (CID 135565640) is (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate.
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;dihydrate?
The canonical SMILES for (1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate is C/C(=N\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1.O.O.
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;dihydrate?
The InChIKey is AJVKDZILVNPFFC-ZQBMOEMVSA-N. The full InChI is InChI=1S/C9H15N3O5.2H2O/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);2*1H2/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;dihydrate?
(1R,2S,3R)-1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;dihydrate has a molecular weight of 281.27 g/mol, XLogP of -3.29, 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;dihydrate is sourced from PubChem (CID 135565640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).