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(2R,3R,5S)-5-(4-amino-2,6-dimethyl-7-oxo-7,8-dihydropteridin-8-yl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
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ChemBase ID:
160035
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Molecular Formular:
C29H29N5O6
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Molecular Mass:
543.57046
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Monoisotopic Mass:
543.21178367
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SMILES and InChIs
SMILES:
[C@H]1(C[C@H](O[C@@H]1COC(=O)c1ccc(cc1)C)n1c2c(nc(c1=O)C)c(nc(n2)C)N)OC(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](C[C@H]1OC(=O)c1ccc(cc1)C)n1c(=O)c(C)nc2c1nc(C)nc2N
InChI:
InChI=1S/C29H29N5O6/c1-15-5-9-19(10-6-15)28(36)38-14-22-21(40-29(37)20-11-7-16(2)8-12-20)13-23(39-22)34-26-24(31-17(3)27(34)35)25(30)32-18(4)33-26/h5-12,21-23H,13-14H2,1-4H3,(H2,30,32,33)/t21-,22-,23+/m1/s1
InChIKey:
MAUGLQULZORVQO-ZLNRFVROSA-N
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Cite this record
CBID:160035 http://www.chembase.cn/molecule-160035.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,5S)-5-(4-amino-2,6-dimethyl-7-oxo-7,8-dihydropteridin-8-yl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
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IUPAC Traditional name
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(2R,3R,5S)-5-(4-amino-2,6-dimethyl-7-oxopteridin-8-yl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
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Synonyms
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4-Amino-2,6-dimethyl-8-(2'-deoxy-3',5'-di-O-toluoyl-α-D-ribofuranosyl)-7(8H)-pteridone
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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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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.119766
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H Acceptors
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8
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H Donor
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1
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LogD (pH = 5.5)
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4.8540797
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LogD (pH = 7.4)
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4.855413
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Log P
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4.85543
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Molar Refractivity
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148.6019 cm3
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Polarizability
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55.25687 Å3
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Polar Surface Area
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146.3 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
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent