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41547-83-5 molecular structure
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{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine

ChemBase ID: 134093
Molecular Formular: C19H27N8O13P
Molecular Mass: 606.437241
Monoisotopic Mass: 606.14351959
SMILES and InChIs

SMILES:
c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)OC1C(OC(C1O)n1cnc2c1[nH]c(nc2=O)N)CO)O)O.N
Canonical SMILES:
OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1[nH]c(N)nc2=O.N
InChI:
InChI=1S/C19H24N7O13P.H3N/c20-18-23-14-9(15(32)24-18)21-5-26(14)17-12(31)13(6(3-27)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)25-2-1-8(28)22-19(25)33;/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32);1H3
InChIKey:
BBBUJXLTQPKTLN-UHFFFAOYSA-N

Cite this record

CBID:134093 http://www.chembase.cn/molecule-134093.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-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
IUPAC Traditional name
[5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
Synonyms
GpU
Guanylyl(3′→5′)uridine ammonium salt
CAS Number
41547-83-5
MDL Number
MFCD00058648
PubChem SID
162228370
24895373
PubChem CID
16219457

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7617872  H Acceptors 15 
H Donor LogD (pH = 5.5) -6.187044 
LogD (pH = 7.4) -6.3046756  Log P -4.769333 
Molar Refractivity 123.8472 cm3 Polarizability 48.81592 Å3
Polar Surface Area 289.85 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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