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26001-38-7 molecular structure
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2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-6,7,8,9-tetrahydro-3H-purin-6-one

ChemBase ID: 112641
Molecular Formular: C10H13N5O5S
Molecular Mass: 315.30572
Monoisotopic Mass: 315.06373954
SMILES and InChIs

SMILES:
Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=S)[nH]2
Canonical SMILES:
OCC1OC(C(C1O)O)n1c(=S)[nH]c2c1[nH]c(N)nc2=O
InChI:
InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)
InChIKey:
KZELNMSPWPFAEB-UHFFFAOYSA-N

Cite this record

CBID:112641 http://www.chembase.cn/molecule-112641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-6,7,8,9-tetrahydro-3H-purin-6-one
IUPAC Traditional name
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-3,7-dihydropurin-6-one
Synonyms
8-MERCAPTOGUANOSINE
CAS Number
26001-38-7
PubChem SID
162097386
PubChem CID
3770994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05225101 external link Add to cart Please log in.
Data Source Data ID
PubChem 3770994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.743646  H Acceptors
H Donor LogD (pH = 5.5) -2.4904716 
LogD (pH = 7.4) -2.503567  Log P -2.4854496 
Molar Refractivity 82.195 cm3 Polarizability 28.307858 Å3
Polar Surface Area 152.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05225101 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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