Home > Compound List > Compound details
148296-46-2 molecular structure
click picture or here to close

disodium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

ChemBase ID: 154649
Molecular Formular: C16H23N5Na2O16P2
Molecular Mass: 649.304782
Monoisotopic Mass: 649.0410415
SMILES and InChIs

SMILES:
c1nc2c(=O)[nH]c(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)N.[Na+].[Na+]
Canonical SMILES:
OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[C@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
InChI:
InChI=1S/C16H25N5O16P2.2Na/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15;;/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28);;/q;2*+1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-;;/m1../s1
InChIKey:
XOAGKSFNHBWACO-RAUZPKMFSA-L

Cite this record

CBID:154649 http://www.chembase.cn/molecule-154649.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate
IUPAC Traditional name
disodium gdp-α-D-mannose(2-)
Synonyms
GDP-D-mannose disodium salt
Guanosine 5′-diphospho-α-D-mannose disodium salt
CAS Number
148296-46-2
MDL Number
MFCD00799981
PubChem SID
162248787
PubChem CID
11571023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
07508 external link Add to cart Please log in.
Data Source Data ID
PubChem 11571023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3106657  H Acceptors 16 
H Donor LogD (pH = 5.5) -9.680665 
LogD (pH = 7.4) -10.0345745  Log P -5.495553 
Molar Refractivity 116.2679 cm3 Polarizability 47.437122 Å3
Polar Surface Area 333.09 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H23N5Na2O16P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 07508 external link
Biochem/physiol Actions
Intermediate in fructose and mannose metabolism, ascorbate and aldarate metabolism1,2, amino sugar and nucleotide sugar metabolism and N-Glycan biosynthesis.

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