(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

C19H22ClN3O5 — CID 88688420

IUPAC(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
SMILESCl.Nc1ccc2cc3ccc(N[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3nc2c1
InChIInChI=1S/C19H21N3O5.ClH/c20-11-3-1-9-5-10-2-4-12(7-14(10)22-13(9)6-11)21-19-18(26)17(25)16(24)15(8-23)27-19;/h1-7,15-19,21,23-26H,8,20H2;1H/t15-,16-,17+,18-,19-;/m1./s1
InChIKeyRGAAFZHQGQZBLC-MQJGUIEUSA-N
MW407.85 g/mol
LogP0.60
Rot. Bonds3

About (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride

(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride (PubChem CID 88688420) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
PubChem CID88688420
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
SMILESCl.Nc1ccc2cc3ccc(N[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3nc2c1
InChIInChI=1S/C19H21N3O5.ClH/c20-11-3-1-9-5-10-2-4-12(7-14(10)22-13(9)6-11)21-19-18(26)17(25)16(24)15(8-23)27-19;/h1-7,15-19,21,23-26H,8,20H2;1H/t15-,16-,17+,18-,19-;/m1./s1
InChIKeyRGAAFZHQGQZBLC-MQJGUIEUSA-N
XLogP0.60
TPSA141.09 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride (CID 88688420) is (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride is Cl.Nc1ccc2cc3ccc(N[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3nc2c1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
The InChIKey is RGAAFZHQGQZBLC-MQJGUIEUSA-N. The full InChI is InChI=1S/C19H21N3O5.ClH/c20-11-3-1-9-5-10-2-4-12(7-14(10)22-13(9)6-11)21-19-18(26)17(25)16(24)15(8-23)27-19;/h1-7,15-19,21,23-26H,8,20H2;1H/t15-,16-,17+,18-,19-;/m1./s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
(2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride has a molecular weight of 407.85 g/mol, XLogP of 0.60, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(6-aminoacridin-3-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride is sourced from PubChem (CID 88688420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).