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42867-68-5 molecular structure
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9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-6,9-dihydro-3H-purin-6-one

ChemBase ID: 287044
Molecular Formular: C10H10N4O3
Molecular Mass: 234.2114
Monoisotopic Mass: 234.0752902
SMILES and InChIs

SMILES:
O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)C=C1
Canonical SMILES:
OC[C@H]1O[C@H](C=C1)n1cnc2c1[nH]cnc2=O
InChI:
InChI=1S/C10H10N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/t6-,7+/m0/s1
InChIKey:
TYQPBHYPIRLWKU-NKWVEPMBSA-N

Cite this record

CBID:287044 http://www.chembase.cn/molecule-287044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-6,9-dihydro-3H-purin-6-one
IUPAC Traditional name
9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-one
Synonyms
9-((2R,5S)-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl)-3H-purin-6(9H)-one
CAS Number
42867-68-5
MDL Number
MFCD08704163
PubChem SID
180672575
PubChem CID
452340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD111609 Please log in.
Data Source Data ID
PubChem 452340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.940348  H Acceptors
H Donor LogD (pH = 5.5) -0.18970773 
LogD (pH = 7.4) -0.7049713  Log P -0.17304169 
Molar Refractivity 59.292 cm3 Polarizability 21.693167 Å3
Polar Surface Area 88.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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