Home > Compound List > Compound details
102601-56-9 molecular structure
click picture or here to close

{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium

ChemBase ID: 131341
Molecular Formular: C12H21N3NaO13P2
Molecular Mass: 500.244732
Monoisotopic Mass: 500.04473029
SMILES and InChIs

SMILES:
c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O.[Na]
Canonical SMILES:
OCC(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O)O.[Na]
InChI:
InChI=1S/C12H21N3O13P2.Na/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16;/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20);
InChIKey:
YPTUVJJCIZBYDR-UHFFFAOYSA-N

Cite this record

CBID:131341 http://www.chembase.cn/molecule-131341.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium
IUPAC Traditional name
cytidine 5'-diphosphoglycerol sodium
Synonyms
Cytidine 5′-diphosphoglycerol disodium salt
CAS Number
102601-56-9
MDL Number
MFCD00082505
PubChem SID
162225619
24893133
PubChem CID
16219179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C9133 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.863504  H Acceptors 12 
H Donor LogD (pH = 5.5) -8.645905 
LogD (pH = 7.4) -9.030567  Log P -4.285358 
Molar Refractivity 93.0277 cm3 Polarizability 37.88947 Å3
Polar Surface Area 251.13 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source

DETAILS

DETAILS

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