(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

C28H60N6O9 — CID 143974197

IUPAC(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
SMILESNCC1CCC(OC2CC(N)CC(NC(CO)CO)C2)O1.NC[C@@H]1OC[C@H](N)C(O)[C@@H]1O.OCCNCC1CCCCO1
InChIInChI=1S/C14H29N3O4.C8H17NO2.C6H14N2O3/c15-6-12-1-2-14(20-12)21-13-4-9(16)3-10(5-13)17-11(7-18)8-19;10-5-4-9-7-8-3-1-2-6-11-8;7-1-4-6(10)5(9)3(8)2-11-4/h9-14,17-19H,1-8,15-16H2;8-10H,1-7H2;3-6,9-10H,1-2,7-8H2/t;;3-,4-,5?,6+/m..0/s1
InChIKeyJVNQFDVBTHNJBO-WKZDGTPLSA-N
MW624.82 g/mol
LogP-3.81
Rot. Bonds12

About (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

(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 (PubChem CID 143974197) has the molecular formula C28H60N6O9 and a molecular weight of 624.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143974197
Molecular FormulaC28H60N6O9
Molecular Weight624.82 g/mol
Exact Mass624.44
IUPAC Name(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
SMILESNCC1CCC(OC2CC(N)CC(NC(CO)CO)C2)O1.NC[C@@H]1OC[C@H](N)C(O)[C@@H]1O.OCCNCC1CCCCO1
InChIInChI=1S/C14H29N3O4.C8H17NO2.C6H14N2O3/c15-6-12-1-2-14(20-12)21-13-4-9(16)3-10(5-13)17-11(7-18)8-19;10-5-4-9-7-8-3-1-2-6-11-8;7-1-4-6(10)5(9)3(8)2-11-4/h9-14,17-19H,1-8,15-16H2;8-10H,1-7H2;3-6,9-10H,1-2,7-8H2/t;;3-,4-,5?,6+/m..0/s1
InChIKeyJVNQFDVBTHNJBO-WKZDGTPLSA-N
XLogP-3.81
TPSA266.21 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 5-3.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 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
2-amino-N-[3-amino-5-[5-(hydroxymethyl)oxolan-2-yl]oxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 123738746
2-(oxan-2-ylmethylamino)propane-1,3-diol
CID 65314164
3-[2-(oxan-2-ylmethylamino)ethylsulfanyl]propan-1-ol
CID 106310371
2-(oxan-2-ylmethylamino)ethylurea
CID 83120835
(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
2-cyclopentyloxy-N-(oxan-2-ylmethyl)ethanamine
CID 63827330
1-cyclopropyl-N-(oxolan-2-ylmethyl)methanamine
CID 3607647
2-methoxy-N'-(oxan-2-ylmethyl)butane-1,4-diamine
CID 103152391
(2S,5R)-5-(aminomethyl)-N-(oxan-2-ylmethyl)oxolane-2-carboxamide
CID 120789270
N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217
N-(3-aminocyclobutyl)-1-(oxan-2-yl)methanesulfonamide;hydrochloride
CID 120663977

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCC1CCC(OC2CC(N)CC(NC(CO)CO)C2)O1.NC[C@@H]1OC[C@H](N)C(O)[C@@H]1O.OCCNCC1CCCCO1.
What is the InChIKey of (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?
The InChIKey is JVNQFDVBTHNJBO-WKZDGTPLSA-N. The full InChI is InChI=1S/C14H29N3O4.C8H17NO2.C6H14N2O3/c15-6-12-1-2-14(20-12)21-13-4-9(16)3-10(5-13)17-11(7-18)8-19;10-5-4-9-7-8-3-1-2-6-11-8;7-1-4-6(10)5(9)3(8)2-11-4/h9-14,17-19H,1-8,15-16H2;8-10H,1-7H2;3-6,9-10H,1-2,7-8H2/t;;3-,4-,5?,6+/m..0/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.82 g/mol, XLogP of -3.81, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143974197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).