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

C17H18BrN5O5S — CID 135433263

IUPAC2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(SCc3ccccc3Br)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
InChIKeyXOBSYPQOVFJWKI-UHFFFAOYSA-N
MW484.33 g/mol
LogP0.37
Rot. Bonds5

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

2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135433263) has the molecular formula C17H18BrN5O5S and a molecular weight of 484.33 g/mol. Its IUPAC name is 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135433263
Molecular FormulaC17H18BrN5O5S
Molecular Weight484.33 g/mol
Exact Mass483.02
IUPAC Name2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(SCc3ccccc3Br)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
InChIKeyXOBSYPQOVFJWKI-UHFFFAOYSA-N
XLogP0.37
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 135976361
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 46873954
2-amino-8-[(2-bromobenzyl)sulfanyl]-9-(beta-D-ribofuranosyl)-9H-purin-6-ol
CID 135549398
8-(benzylamino)-9-(L-ribofuranosyl)-1,9-dihydro-6H-purin-6-one
CID 135623693
[(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976302
[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976315
[(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976317
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(4-methylphenyl)sulfanylamino]-1H-purin-6-one
CID 137169166
2-amino-8-benzylsulfanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 155526483
Guanosine, 8-phenyl-
CID 135743993
2'-Deoxy-8-(2-phenylethynyl)guanosine
CID 135467773

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135433263) is 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(SCc3ccccc3Br)n2C2OC(CO)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is XOBSYPQOVFJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27).
What are the key properties of 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 484.33 g/mol, XLogP of 0.37, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(2-bromophenyl)methylsulfanyl]-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135433263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).