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{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid; {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
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ChemBase ID:
132462
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Molecular Formular:
C20H28N10O14P2
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Molecular Mass:
694.442442
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Monoisotopic Mass:
694.12616889
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SMILES and InChIs
SMILES:
c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O)O)O)N.c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)OP(=O)(O)O)N
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N
InChI:
InChI=1S/2C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2*2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t2*4-,6-,7-,10-/m11/s1
InChIKey:
UQRXDDDXDPEXNS-VQFZJOCSSA-N
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Cite this record
CBID:132462 http://www.chembase.cn/molecule-132462.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid; {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
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IUPAC Traditional name
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adenosine 2'-phosphate adenosine-3'-phosphate
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Synonyms
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Adenosine 2′(3′)-monophosphate mixed isomers
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酵母腺苷酸
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腺苷 2′(3′)-单磷酸混合异构体
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CAS Number
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EC Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.8653417
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H Acceptors
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10
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H Donor
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5
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LogD (pH = 5.5)
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-4.829372
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LogD (pH = 7.4)
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-6.054201
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Log P
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-5.274322
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Molar Refractivity
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74.0685 cm3
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Polarizability
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29.089455 Å3
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Polar Surface Area
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186.07 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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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
A3013
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Linkage 不要与腺苷 2′:3′-环一磷酸混淆 Application Adenosine 3′-monophosphate (3′-AMP) and Adenosine 2′-monophosphate (2′-AMP) are metabolites produced from hydrolysis of 2′,3′-cAMP by a family of metal-dependent phosphodiesterases. 2′-AMP and 3′-AMP inhibit proliferation of preglomerular vascular smooth muscle cells and glomerular mesangial cells via A2B receptors. |
PATENTS
PATENTS
PubChem Patent
Google Patent