(3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol

C13H28N4O7 — CID 70799044

IUPAC(3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
SMILESCO[C@H]1OC(CN)[C@@H](O[C@H]2OC(CN)[C@@H](O)C(O)[C@@H]2N)C(O)[C@@H]1N
InChIInChI=1S/C13H28N4O7/c1-21-12-7(17)10(20)11(5(3-15)23-12)24-13-6(16)9(19)8(18)4(2-14)22-13/h4-13,18-20H,2-3,14-17H2,1H3/t4?,5?,6-,7-,8+,9?,10?,11+,12-,13+/m0/s1
InChIKeyDKWCJBKPEUVDKO-ZIYLAMCNSA-N
MW352.39 g/mol
LogP-4.88
Rot. Bonds5

About (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol

(3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (PubChem CID 70799044) has the molecular formula C13H28N4O7 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
PubChem CID70799044
Molecular FormulaC13H28N4O7
Molecular Weight352.39 g/mol
Exact Mass352.20
IUPAC Name(3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
SMILESCO[C@H]1OC(CN)[C@@H](O[C@H]2OC(CN)[C@@H](O)C(O)[C@@H]2N)C(O)[C@@H]1N
InChIInChI=1S/C13H28N4O7/c1-21-12-7(17)10(20)11(5(3-15)23-12)24-13-6(16)9(19)8(18)4(2-14)22-13/h4-13,18-20H,2-3,14-17H2,1H3/t4?,5?,6-,7-,8+,9?,10?,11+,12-,13+/m0/s1
InChIKeyDKWCJBKPEUVDKO-ZIYLAMCNSA-N
XLogP-4.88
TPSA201.69 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500352.39
LogP ≤ 5-4.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)-4-hydroxyoxan-3-yl]oxy-2-(aminomethyl)-4-hydroxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol;octahydrochloride
CID 53467854
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxyoxane-3,4-diol
CID 168793330
(2R,3S,4R,5R,6R)-5-amino-6-[(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methoxyoxan-4-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 11656005
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91407540
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 90724646
(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6R)-5-amino-6-[(4R,5S)-5-amino-6-[(3R,5R,6S)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 91278004
(2S,3R,4S,5S,6R)-5-amino-2-[(2R,3S,4R,5R,6R)-5-amino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4-diol
CID 11526167
(2S,3R,4R,5S,6R)-5-amino-2-(aminomethyl)-6-[(2S,3R,4S,5R)-5-[(1R,2R,3R,4R,5S,6S)-3,5-diamino-2-[(2S,3S,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-4,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 163097715
(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol
CID 174021220
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(2R,3S,4S,5S,6R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 54346230
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 13135344

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol?
The IUPAC name of (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (CID 70799044) is (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol.
What is the SMILES notation for (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol?
The canonical SMILES for (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol is CO[C@H]1OC(CN)[C@@H](O[C@H]2OC(CN)[C@@H](O)C(O)[C@@H]2N)C(O)[C@@H]1N.
What is the InChIKey of (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol?
The InChIKey is DKWCJBKPEUVDKO-ZIYLAMCNSA-N. The full InChI is InChI=1S/C13H28N4O7/c1-21-12-7(17)10(20)11(5(3-15)23-12)24-13-6(16)9(19)8(18)4(2-14)22-13/h4-13,18-20H,2-3,14-17H2,1H3/t4?,5?,6-,7-,8+,9?,10?,11+,12-,13+/m0/s1.
What are the key properties of (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol?
(3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 352.39 g/mol, XLogP of -4.88, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-5-amino-6-[(3S,5S,6S)-5-amino-2-(aminomethyl)-4-hydroxy-6-methoxyoxan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 70799044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).