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

C16H34ClN3O10 — CID 22091066

IUPAC(3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
SMILESCl.NCCNCCN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H33N3O10.ClH/c17-1-2-18-3-4-19(15-13(26)11(24)9(22)7(5-20)28-15)16-14(27)12(25)10(23)8(6-21)29-16;/h7-16,18,20-27H,1-6,17H2;1H/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16?;/m1./s1
InChIKeyYCJXOYJBGUBNHH-CNPDITKPSA-N
MW463.91 g/mol
LogP-6.14
Rot. Bonds9

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

(3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride (PubChem CID 22091066) has the molecular formula C16H34ClN3O10 and a molecular weight of 463.91 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
PubChem CID22091066
Molecular FormulaC16H34ClN3O10
Molecular Weight463.91 g/mol
Exact Mass463.19
IUPAC Name(3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
SMILESCl.NCCNCCN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H33N3O10.ClH/c17-1-2-18-3-4-19(15-13(26)11(24)9(22)7(5-20)28-15)16-14(27)12(25)10(23)8(6-21)29-16;/h7-16,18,20-27H,1-6,17H2;1H/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16?;/m1./s1
InChIKeyYCJXOYJBGUBNHH-CNPDITKPSA-N
XLogP-6.14
TPSA221.59 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.91
LogP ≤ 5-6.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
The IUPAC name of (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride (CID 22091066) is (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride.
What is the SMILES notation for (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
The canonical SMILES for (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride is Cl.NCCNCCN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
The InChIKey is YCJXOYJBGUBNHH-CNPDITKPSA-N. The full InChI is InChI=1S/C16H33N3O10.ClH/c17-1-2-18-3-4-19(15-13(26)11(24)9(22)7(5-20)28-15)16-14(27)12(25)10(23)8(6-21)29-16;/h7-16,18,20-27H,1-6,17H2;1H/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16?;/m1./s1.
What are the key properties of (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride?
(3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride has a molecular weight of 463.91 g/mol, XLogP of -6.14, 9 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[2-(2-aminoethylamino)ethyl-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride is sourced from PubChem (CID 22091066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).