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86-01-1 molecular structure
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({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

ChemBase ID: 3757
Molecular Formular: C10H16N5O14P3
Molecular Mass: 523.180423
Monoisotopic Mass: 522.99066011
SMILES and InChIs

SMILES:
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Canonical SMILES:
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
InChIKey:
XKMLYUALXHKNFT-BZKDHIKHSA-N

Cite this record

CBID:3757 http://www.chembase.cn/molecule-3757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
IUPAC Traditional name
@guanosine-5'-triphosphate
Synonyms
Guanosine-5'-Triphosphate
CAS Number
86-01-1
PubChem SID
46507835
160967195
PubChem CID
6335984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 0.7860095  H Acceptors 14 
H Donor LogD (pH = 5.5) -10.341039 
LogD (pH = 7.4) -11.094108  Log P -3.6271124 
Molar Refractivity 97.2398 cm3 Polarizability 38.53584 Å3
Polar Surface Area 294.81 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -0.63  LOG S -1.7 
Solubility (Water) 1.04e+01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB04137 external link
Item Information
Drug Groups experimental
Description Guanosine 5'-(tetrahydrogen triphosphate). A guanine nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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