5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol

C12H28N4O6 — CID 142836643

IUPAC5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol
SMILESCC(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C(O)O
InChIInChI=1S/C12H28N4O6/c1-4(5(14)2-6(15)11(19)20)21-12-8(16)10(18)9(17)7(3-13)22-12/h4-12,17-20H,2-3,13-16H2,1H3
InChIKeyHZWBFRDBLKDCDQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP-4.52
Rot. Bonds7

About 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol

5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol (PubChem CID 142836643) has the molecular formula C12H28N4O6 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol.

Molecular Properties

Compound Name5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol
PubChem CID142836643
Molecular FormulaC12H28N4O6
Molecular Weight324.38 g/mol
Exact Mass324.20
IUPAC Name5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol
SMILESCC(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C(O)O
InChIInChI=1S/C12H28N4O6/c1-4(5(14)2-6(15)11(19)20)21-12-8(16)10(18)9(17)7(3-13)22-12/h4-12,17-20H,2-3,13-16H2,1H3
InChIKeyHZWBFRDBLKDCDQ-UHFFFAOYSA-N
XLogP-4.52
TPSA203.46 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 5-4.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol with MolForge

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Related Compounds

(3S,4R)-5-amino-2-(aminomethyl)-6-[(2R,5R)-5-[(2R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxyheptoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 71068079
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132
(3S,6S)-5-amino-2-(aminomethyl)-3-methyl-6-propan-2-yloxyoxan-4-ol
CID 70809283
(3R,5S,6R)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol
CID 70799041
(2S)-5-amino-2-(aminomethyl)-6-[(2R,5S)-4-hydroxy-2-(hydroxymethyl)-5-propan-2-yloxolan-3-yl]oxyoxane-3,4-diol
CID 174021220
(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
(3S,4R,6S)-4,5-diamino-6-[(2R,3R)-4-amino-2-hydroxyhexan-3-yl]oxy-2-(hydroxymethyl)oxan-3-ol
CID 71160573
(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,3R,5S)-4-amino-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxan-3-ol;(2S,3S,5S)-4-amino-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxan-3-ol;(3S,5R,6S)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol;(3S,5S,6S)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol;(3R,5S,6R)-5-amino-2-(aminomethyl)-3-propan-2-yl-6-propan-2-yloxyoxan-4-ol;(2S,3R,5S)-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxane-3,4-diamine;(2S,3S,5S)-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxane-3,4-diamine
CID 160683994
(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
(2S,3S,5S)-4-amino-6-(aminomethyl)-5-propan-2-yl-2-propan-2-yloxyoxan-3-ol
CID 70799033

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol?
The IUPAC name of 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol (CID 142836643) is 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol.
What is the SMILES notation for 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol?
The canonical SMILES for 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol is CC(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C(O)O.
What is the InChIKey of 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol?
The InChIKey is HZWBFRDBLKDCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O6/c1-4(5(14)2-6(15)11(19)20)21-12-8(16)10(18)9(17)7(3-13)22-12/h4-12,17-20H,2-3,13-16H2,1H3.
What are the key properties of 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol?
5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol has a molecular weight of 324.38 g/mol, XLogP of -4.52, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(aminomethyl)-6-(3,5-diamino-6,6-dihydroxyhexan-2-yl)oxyoxane-3,4-diol is sourced from PubChem (CID 142836643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).