-
calcium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
-
ChemBase ID:
126341
-
Molecular Formular:
C10H12CaN5O8P
-
Molecular Mass:
401.282741
-
Monoisotopic Mass:
401.00493998
-
SMILES and InChIs
SMILES:
O[C@H]1[C@@H](O)[C@H](n2cnc3c2[nH]c(N)nc3=O)O[C@@H]1COP(=O)([O-])[O-].[Ca+2]
Canonical SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(N)nc2=O)COP(=O)([O-])[O-].[Ca+2]
InChI:
InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1
InChIKey:
KAFMRSAFJZENBN-GWTDSMLYSA-L
-
Cite this record
CBID:126341 http://www.chembase.cn/molecule-126341.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
calcium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
|
|
|
IUPAC Traditional name
|
calcium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
|
|
|
Synonyms
|
5'-Guanylic acid calcium salt
|
Calcium guanylate
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
1.2071996
|
H Acceptors
|
11
|
H Donor
|
4
|
LogD (pH = 5.5)
|
-4.75513
|
LogD (pH = 7.4)
|
-5.938243
|
Log P
|
-3.664426
|
Molar Refractivity
|
72.8172 cm3
|
Polarizability
|
28.867409 Å3
|
Polar Surface Area
|
207.41 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent