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8-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 320411
Molecular Formular: C16H21N5O2
Molecular Mass: 315.37024
Monoisotopic Mass: 315.16952494
SMILES and InChIs

SMILES:
c12c(n(c(n1)N1C[C@H]3[C@@H](C1)CC=C(C3)C)C)c(=O)[nH]c(=O)n2C
Canonical SMILES:
CC1=CC[C@H]2[C@@H](C1)CN(C2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
InChI:
InChI=1S/C16H21N5O2/c1-9-4-5-10-7-21(8-11(10)6-9)15-17-13-12(19(15)2)14(22)18-16(23)20(13)3/h4,10-11H,5-8H2,1-3H3,(H,18,22,23)/t10-,11+/m1/s1
InChIKey:
BXTWHRLJQYSDDJ-MNOVXSKESA-N

Cite this record

CBID:320411 http://www.chembase.cn/molecule-320411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
8-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3,7-dimethyl-1H-purine-2,6-dione
Synonyms
3,7-dimethyl-8-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-3,7-dihydro-1H-purine-2,6-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11002849 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.491623  H Acceptors
H Donor LogD (pH = 5.5) 1.4655223 
LogD (pH = 7.4) 1.4621037  Log P 1.4655664 
Molar Refractivity 88.119 cm3 Polarizability 31.965725 Å3
Polar Surface Area 70.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -2.73 
Polar Surface Area 75.92 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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