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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
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ChemBase ID:
3757
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Molecular Formular:
C10H16N5O14P3
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Molecular Mass:
523.180423
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Monoisotopic Mass:
522.99066011
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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
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Cite this record
CBID:3757 http://www.chembase.cn/molecule-3757.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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@guanosine-5'-triphosphate
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Synonyms
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Guanosine-5'-Triphosphate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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0.7860095
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H Acceptors
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14
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H Donor
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8
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LogD (pH = 5.5)
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-10.341039
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LogD (pH = 7.4)
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-11.094108
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Log P
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-3.6271124
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Molar Refractivity
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97.2398 cm3
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Polarizability
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38.53584 Å3
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Polar Surface Area
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294.81 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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Log P
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-0.63
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LOG S
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-1.7
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Solubility (Water)
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1.04e+01 g/l
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
DrugBank -
DB04137
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Item |
Information |
Drug Groups
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experimental |
Description
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Guanosine 5'-(tetrahydrogen triphosphate). A guanine nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem] |
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PATENTS
PATENTS
PubChem Patent
Google Patent