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6253-56-1 molecular structure
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9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione; tris(phosphoric acid)

ChemBase ID: 130200
Molecular Formular: C10H21N4O18P3
Molecular Mass: 578.211023
Monoisotopic Mass: 578.00636974
SMILES and InChIs

SMILES:
OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.O=c1[nH]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
Canonical SMILES:
OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O
InChI:
InChI=1S/C10H12N4O6.3H3O4P/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;3*1-5(2,3)4/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);3*(H3,1,2,3,4)/t3-,5-,6-,9-;;;/m1.../s1
InChIKey:
BKBQKVXTMZOVRH-CYCLDIHTSA-N

Cite this record

CBID:130200 http://www.chembase.cn/molecule-130200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione; tris(phosphoric acid)
IUPAC Traditional name
tris(phosphoric acid); xanthosine
Synonyms
Xanthosine triphosphate
CAS Number
6253-56-1
PubChem SID
162224484
PubChem CID
21120101
121887
Chemspider ID
19980202
Wikipedia Title
Xanthosine_triphosphate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.026443  H Acceptors
H Donor LogD (pH = 5.5) -1.8064616 
LogD (pH = 7.4) -1.8163598  Log P -1.8063322 
Molar Refractivity 62.2085 cm3 Polarizability 23.752626 Å3
Polar Surface Area 145.94 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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