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85-32-5 molecular structure
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{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

ChemBase ID: 102500
Molecular Formular: C10H14N5O8P
Molecular Mass: 363.220621
Monoisotopic Mass: 363.05799906
SMILES and InChIs

SMILES:
Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1
Canonical SMILES:
OC1C(O)C(OC1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O
InChI:
InChI=1S/C10H14N5O8P/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)
InChIKey:
RQFCJASXJCIDSX-UHFFFAOYSA-N

Cite this record

CBID:102500 http://www.chembase.cn/molecule-102500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
guanosine-5'-monophosphate
Synonyms
GMP
GUANOSINE-5'-MONOPHOSPHATE FREE ACID
CAS Number
85-32-5
EC Number
201-598-8
PubChem SID
162090533
PubChem CID
761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02101908 external link Add to cart Please log in.
Data Source Data ID
PubChem 761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0546672  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.2467523 
LogD (pH = 7.4) -6.360609  Log P -2.9361746 
Molar Refractivity 75.493996 cm3 Polarizability 28.927122 Å3
Polar Surface Area 201.75 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91-93°C expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
MF9283000 expand Show data source
MSDS Link
Download expand Show data source
Purity
98-100% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101908 external link
Free Acid
White crystalline powder
Purity: 98-100%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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