(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride

C13H21ClN2O4 — CID 131883580

IUPAC(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
SMILESCc1cc(N)c(NC2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-6-3-8(14)9(4-7(6)2)15-13-12(18)11(17)10(5-16)19-13;/h3-4,10-13,15-18H,5,14H2,1-2H3;1H/t10-,11-,12-,13?;/m1./s1
InChIKeySWOSFQHGCFTSRW-NHEXWIJFSA-N
MW304.77 g/mol
LogP0.16
Rot. Bonds3

About (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride

(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride (PubChem CID 131883580) has the molecular formula C13H21ClN2O4 and a molecular weight of 304.77 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
PubChem CID131883580
Molecular FormulaC13H21ClN2O4
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Name(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
SMILESCc1cc(N)c(NC2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-6-3-8(14)9(4-7(6)2)15-13-12(18)11(17)10(5-16)19-13;/h3-4,10-13,15-18H,5,14H2,1-2H3;1H/t10-,11-,12-,13?;/m1./s1
InChIKeySWOSFQHGCFTSRW-NHEXWIJFSA-N
XLogP0.16
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The IUPAC name of (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride (CID 131883580) is (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride.
What is the SMILES notation for (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The canonical SMILES for (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride is Cc1cc(N)c(NC2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C.Cl.
What is the InChIKey of (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
The InChIKey is SWOSFQHGCFTSRW-NHEXWIJFSA-N. The full InChI is InChI=1S/C13H20N2O4.ClH/c1-6-3-8(14)9(4-7(6)2)15-13-12(18)11(17)10(5-16)19-13;/h3-4,10-13,15-18H,5,14H2,1-2H3;1H/t10-,11-,12-,13?;/m1./s1.
What are the key properties of (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride?
(3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride has a molecular weight of 304.77 g/mol, XLogP of 0.16, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(2-amino-4,5-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 131883580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).