1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol

C20H43N5O8 — CID 143974267

IUPAC1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
SMILESNCC(O)CNC1CC(N)CC(OC2CCC(CO)O2)C1.NC[C@@H]1O[C@H](O)[C@H](N)C(O)[C@@H]1O
InChIInChI=1S/C14H29N3O4.C6H14N2O4/c15-6-11(19)7-17-10-3-9(16)4-13(5-10)21-14-2-1-12(8-18)20-14;7-1-2-4(9)5(10)3(8)6(11)12-2/h9-14,17-19H,1-8,15-16H2;2-6,9-11H,1,7-8H2/t;2-,3+,4+,5?,6-/m.0/s1
InChIKeyXLGRRIUDVNPIBH-YLLBUBKKSA-N
MW481.59 g/mol
LogP-4.63
Rot. Bonds8

About 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol

1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol (PubChem CID 143974267) has the molecular formula C20H43N5O8 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
PubChem CID143974267
Molecular FormulaC20H43N5O8
Molecular Weight481.59 g/mol
Exact Mass481.31
IUPAC Name1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
SMILESNCC(O)CNC1CC(N)CC(OC2CCC(CO)O2)C1.NC[C@@H]1O[C@H](O)[C@H](N)C(O)[C@@H]1O
InChIInChI=1S/C14H29N3O4.C6H14N2O4/c15-6-11(19)7-17-10-3-9(16)4-13(5-10)21-14-2-1-12(8-18)20-14;7-1-2-4(9)5(10)3(8)6(11)12-2/h9-14,17-19H,1-8,15-16H2;2-6,9-11H,1,7-8H2/t;2-,3+,4+,5?,6-/m.0/s1
InChIKeyXLGRRIUDVNPIBH-YLLBUBKKSA-N
XLogP-4.63
TPSA244.95 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500481.59
LogP ≤ 5-4.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol with MolForge

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Related Compounds

3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propane-1,2-diol
CID 143974156
(2S,5S)-6-(aminomethyl)oxane-2,4,5-triol;(2S,5S,6S)-6-(aminomethyl)oxane-2,4,5-triol;[5-(3,5-diaminocyclohexyl)oxyoxolan-2-yl]methanol
CID 143957004
2-amino-N-[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 123738746
(3R,6R)-6-[(3S)-5-[3-amino-5-(2,3-dihydroxypropylamino)cyclohexyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 143974215
(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
CID 125028687
(2S)-3-amino-N-[(1R,3S,5S)-3-amino-5-[(2R,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-2-hydroxypropanamide
CID 143957025
(2S,3S,5S)-5-amino-2-(aminomethyl)oxane-3,4-diol;2-[[3-amino-5-[5-(aminomethyl)oxolan-2-yl]oxycyclohexyl]amino]propane-1,3-diol;2-(oxan-2-ylmethylamino)ethanol
CID 143974197
(2S,3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 6551011
(2R,3R,4S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7568496
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 162091299
(4R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58456000
(5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67457513

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
The IUPAC name of 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol (CID 143974267) is 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol.
What is the SMILES notation for 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
The canonical SMILES for 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol is NCC(O)CNC1CC(N)CC(OC2CCC(CO)O2)C1.NC[C@@H]1O[C@H](O)[C@H](N)C(O)[C@@H]1O.
What is the InChIKey of 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
The InChIKey is XLGRRIUDVNPIBH-YLLBUBKKSA-N. The full InChI is InChI=1S/C14H29N3O4.C6H14N2O4/c15-6-11(19)7-17-10-3-9(16)4-13(5-10)21-14-2-1-12(8-18)20-14;7-1-2-4(9)5(10)3(8)6(11)12-2/h9-14,17-19H,1-8,15-16H2;2-6,9-11H,1,7-8H2/t;2-,3+,4+,5?,6-/m.0/s1.
What are the key properties of 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol?
1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol has a molecular weight of 481.59 g/mol, XLogP of -4.63, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propan-2-ol;(2S,3R,5S,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol is sourced from PubChem (CID 143974267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).