8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one

C10H11BrN4O4 — CID 141446008

IUPAC8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one
SMILESCc1nc2c(nc(Br)n2C2OCC(O)C2O)c(=O)[nH]1
InChIInChI=1S/C10H11BrN4O4/c1-3-12-7-5(8(18)13-3)14-10(11)15(7)9-6(17)4(16)2-19-9/h4,6,9,16-17H,2H2,1H3,(H,12,13,18)
InChIKeyHLAHUWAEDJGBRY-UHFFFAOYSA-N
MW331.13 g/mol
LogP-0.56
Rot. Bonds1

About 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one

8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one (PubChem CID 141446008) has the molecular formula C10H11BrN4O4 and a molecular weight of 331.13 g/mol. Its IUPAC name is 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one
PubChem CID141446008
Molecular FormulaC10H11BrN4O4
Molecular Weight331.13 g/mol
Exact Mass330.00
IUPAC Name8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one
SMILESCc1nc2c(nc(Br)n2C2OCC(O)C2O)c(=O)[nH]1
InChIInChI=1S/C10H11BrN4O4/c1-3-12-7-5(8(18)13-3)14-10(11)15(7)9-6(17)4(16)2-19-9/h4,6,9,16-17H,2H2,1H3,(H,12,13,18)
InChIKeyHLAHUWAEDJGBRY-UHFFFAOYSA-N
XLogP-0.56
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-(3,4-dihydroxyoxolan-2-yl)-8-fluoro-2-methyl-1H-purin-6-one
CID 141446003
2-amino-8-bromo-9-(2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl)-1H-purin-6-one
CID 135757714
2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-bromo-1H-purin-6-one
CID 140575883
sodium 2-amino-8-bromo-9-[(6R,7S)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 135665277
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
8-bromo Cyclic GMP (sodium salt)
CID 137198964
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
(2R,3R,4R,5R)-2-(2-bromo-5-chloro-6-methylbenzimidazol-1-yl)oxane-3,4,5-triol
CID 54429635
9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one
CID 137213287
9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one
CID 158541198
2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one
CID 137316308
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one?
The IUPAC name of 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one (CID 141446008) is 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one.
What is the SMILES notation for 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one?
The canonical SMILES for 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one is Cc1nc2c(nc(Br)n2C2OCC(O)C2O)c(=O)[nH]1.
What is the InChIKey of 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one?
The InChIKey is HLAHUWAEDJGBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O4/c1-3-12-7-5(8(18)13-3)14-10(11)15(7)9-6(17)4(16)2-19-9/h4,6,9,16-17H,2H2,1H3,(H,12,13,18).
What are the key properties of 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one?
8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one has a molecular weight of 331.13 g/mol, XLogP of -0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one is sourced from PubChem (CID 141446008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).