8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C17H18N4O5S — CID 135447952

IUPAC8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1OC(CO)C(O)C1O
InChIInChI=1S/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25)
InChIKeyCNMCFXDTJZNDME-UHFFFAOYSA-N
MW390.42 g/mol
LogP0.02
Rot. Bonds5

About 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135447952) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135447952
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1OC(CO)C(O)C1O
InChIInChI=1S/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25)
InChIKeyCNMCFXDTJZNDME-UHFFFAOYSA-N
XLogP0.02
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

Guanosine, 2'-C-methyl-, 5'-(2-((3-hydroxy-2,2-dimethyl-1-oxopropyl)thio)ethyl N-(phenylmethyl)phosphoramidate)
CID 135565589
7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870
8-(2,3-Dihydroxy-propylsulfanyl)-3-methyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 3145924
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3206726
2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 135976361
GP 531
CID 164444
3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
CID 6913617
N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 135567093
Nitrobenzylmercaptopurine Ribonucleoside
CID 135796589

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135447952) is 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1OC(CO)C(O)C1O.
What is the InChIKey of 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is CNMCFXDTJZNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25).
What are the key properties of 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 390.42 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135447952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).