(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

C23H48N4O11 — CID 143957004

IUPAC(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
SMILESNC1CC(N)CC(OC2CCC(CO)O2)C1.NCC1O[C@H](O)CC(O)[C@@H]1O.NC[C@@H]1O[C@H](O)CC(O)[C@@H]1O
InChIInChI=1S/C11H22N2O3.2C6H13NO4/c12-7-3-8(13)5-10(4-7)16-11-2-1-9(6-14)15-11;2*7-2-4-6(10)3(8)1-5(9)11-4/h7-11,14H,1-6,12-13H2;2*3-6,8-10H,1-2,7H2/t;3?,4?,5-,6-;3?,4-,5-,6-/m.00/s1
InChIKeyWVAKZIKEUONPKU-UVCSTNHQSA-N
MW556.65 g/mol
LogP-4.74
Rot. Bonds5

About (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

(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 (PubChem CID 143957004) has the molecular formula C23H48N4O11 and a molecular weight of 556.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143957004
Molecular FormulaC23H48N4O11
Molecular Weight556.65 g/mol
Exact Mass556.33
IUPAC Name(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
SMILESNC1CC(N)CC(OC2CCC(CO)O2)C1.NCC1O[C@H](O)CC(O)[C@@H]1O.NC[C@@H]1O[C@H](O)CC(O)[C@@H]1O
InChIInChI=1S/C11H22N2O3.2C6H13NO4/c12-7-3-8(13)5-10(4-7)16-11-2-1-9(6-14)15-11;2*7-2-4-6(10)3(8)1-5(9)11-4/h7-11,14H,1-6,12-13H2;2*3-6,8-10H,1-2,7H2/t;3?,4?,5-,6-;3?,4-,5-,6-/m.00/s1
InChIKeyWVAKZIKEUONPKU-UVCSTNHQSA-N
XLogP-4.74
TPSA282.61 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 5-4.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
3-[[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]amino]propane-1,2-diol
CID 143974156
2-amino-N-[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 123738746
(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(2R,3R,4S)-2-[(2R,4S)-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 167113171
(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
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
ethane;(2S,5S)-6-(hydroxymethyl)oxane-2,4,5-triol;2-(hydroxymethyl)oxan-4-ol
CID 145018788
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1CC(N)CC(OC2CCC(CO)O2)C1.NCC1O[C@H](O)CC(O)[C@@H]1O.NC[C@@H]1O[C@H](O)CC(O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is WVAKZIKEUONPKU-UVCSTNHQSA-N. The full InChI is InChI=1S/C11H22N2O3.2C6H13NO4/c12-7-3-8(13)5-10(4-7)16-11-2-1-9(6-14)15-11;2*7-2-4-6(10)3(8)1-5(9)11-4/h7-11,14H,1-6,12-13H2;2*3-6,8-10H,1-2,7H2/t;3?,4?,5-,6-;3?,4-,5-,6-/m.00/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.65 g/mol, XLogP of -4.74, 5 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143957004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).