4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea

C10H17N3O5 — CID 174867789

IUPAC4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
SMILESCNC[C@@H](O)c1ccc(O)c(O)c1.NC(=O)NO
InChIInChI=1S/C9H13NO3.CH4N2O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(4)3-5/h2-4,9-13H,5H2,1H3;5H,(H3,2,3,4)/t9-;/m1./s1
InChIKeyDANWYRWTQXWDOJ-SBSPUUFOSA-N
MW259.26 g/mol
LogP-0.61
Rot. Bonds3

About 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea

4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea (PubChem CID 174867789) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
PubChem CID174867789
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
SMILESCNC[C@@H](O)c1ccc(O)c(O)c1.NC(=O)NO
InChIInChI=1S/C9H13NO3.CH4N2O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(4)3-5/h2-4,9-13H,5H2,1H3;5H,(H3,2,3,4)/t9-;/m1./s1
InChIKeyDANWYRWTQXWDOJ-SBSPUUFOSA-N
XLogP-0.61
TPSA148.07 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264
N-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 22161897
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 67465587
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70127273

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea?
The IUPAC name of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea (CID 174867789) is 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea is CNC[C@@H](O)c1ccc(O)c(O)c1.NC(=O)NO.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea?
The InChIKey is DANWYRWTQXWDOJ-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H13NO3.CH4N2O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;2-1(4)3-5/h2-4,9-13H,5H2,1H3;5H,(H3,2,3,4)/t9-;/m1./s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea?
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea has a molecular weight of 259.26 g/mol, XLogP of -0.61, 3 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea is sourced from PubChem (CID 174867789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).