Home > Compound List > Compound details
108392-03-6 molecular structure
click picture or here to close

1-(5-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1λ5-pyridin-1-ylium sodium

ChemBase ID: 130977
Molecular Formular: C21H28N7NaO17P3
Molecular Mass: 766.394773
Monoisotopic Mass: 766.06522164
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)([O-])OCC1C(C(C(O1)[n+]1cc(ccc1)C(=O)N)O)O)OP(=O)(O)O)O)N.[Na]
Canonical SMILES:
OC1C(O)C(OC1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)[O-].[Na]
InChI:
InChI=1S/C21H28N7O17P3.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-15(31)16(44-46(33,34)35)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)14(30)20(42-10)27-3-1-2-9(4-27)18(23)32;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);
InChIKey:
BWHZOLRRNZGBAU-UHFFFAOYSA-N

Cite this record

CBID:130977 http://www.chembase.cn/molecule-130977.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1λ5-pyridin-1-ylium sodium
IUPAC Traditional name
1-{5-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-3-carbamoyl-1λ5-pyridin-1-ylium sodium
Synonyms
α-NADP
α-TPN
α-Triphosphopyridine nucleotide
α-Nicotinamide adenine dinucleotide phosphate sodium salt
CAS Number
108392-03-6
MDL Number
MFCD00084722
PubChem SID
162225255
24897544
PubChem CID
71308367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N2010 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.82009673  H Acceptors 17 
H Donor LogD (pH = 5.5) -13.761248 
LogD (pH = 7.4) -15.371912  Log P -10.353 
Molar Refractivity 151.7481 cm3 Polarizability 60.781956 Å3
Polar Surface Area 367.62 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% expand Show data source
Impurities
≤1% β-isomer expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N2010 external link
Caution
This is not the common NADP required in the usual enzyme systems.
Other Notes
α analog of β-NADP

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