Home > Compound List > Compound details
3947-65-7 molecular structure
click picture or here to close

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}oxane-3,4-diol

ChemBase ID: 4352
Molecular Formular: C12H26N4O6
Molecular Mass: 322.35804
Monoisotopic Mass: 322.18523457
SMILES and InChIs

SMILES:
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Canonical SMILES:
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChI:
InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
InChIKey:
SYJXFKPQNSDJLI-HKEUSBCWSA-N

Cite this record

CBID:4352 http://www.chembase.cn/molecule-4352.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}oxane-3,4-diol
IUPAC Traditional name
neamine
Synonyms
Neomycin A
Dekamycin V
Nebramycin X
Negamicin
Neamine
CAS Number
3947-65-7
1404-04-2
PubChem SID
160967784
46507306
PubChem CID
72392
Chemspider ID
65325
DrugBank ID
DB04808
Wikipedia Title
Neamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 12.657486  H Acceptors 10 
H Donor LogD (pH = 5.5) -15.799769 
LogD (pH = 7.4) -10.133399  Log P -5.2900777 
Molar Refractivity 73.7212 cm3 Polarizability 31.491682 Å3
Polar Surface Area 203.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -2.91  LOG S -0.5 
Solubility (Water) 1.01e+02 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB04808 external link
Drug information: experimental

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle