2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one

C9H10BrN5O2 — CID 137316308

IUPAC2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one
SMILESNc1nc2c(nc(Br)n2C2CCCO2)c(=O)[nH]1
InChIInChI=1S/C9H10BrN5O2/c10-8-12-5-6(13-9(11)14-7(5)16)15(8)4-2-1-3-17-4/h4H,1-3H2,(H3,11,13,14,16)
InChIKeyIBDPAWDPXWOVDI-UHFFFAOYSA-N
MW300.12 g/mol
LogP0.77
Rot. Bonds1

About 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one

2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one (PubChem CID 137316308) has the molecular formula C9H10BrN5O2 and a molecular weight of 300.12 g/mol. Its IUPAC name is 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one
PubChem CID137316308
Molecular FormulaC9H10BrN5O2
Molecular Weight300.12 g/mol
Exact Mass299.00
IUPAC Name2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one
SMILESNc1nc2c(nc(Br)n2C2CCCO2)c(=O)[nH]1
InChIInChI=1S/C9H10BrN5O2/c10-8-12-5-6(13-9(11)14-7(5)16)15(8)4-2-1-3-17-4/h4H,1-3H2,(H3,11,13,14,16)
InChIKeyIBDPAWDPXWOVDI-UHFFFAOYSA-N
XLogP0.77
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-8-bromo-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135540571
2-amino-8-cyclopentyl-3H-pteridine-4,7-dione
CID 175977941
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
8-bromo Cyclic GMP (sodium salt)
CID 137198964
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
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
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
8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
CID 23158548
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one?
The IUPAC name of 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one (CID 137316308) is 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one?
The canonical SMILES for 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one is Nc1nc2c(nc(Br)n2C2CCCO2)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one?
The InChIKey is IBDPAWDPXWOVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O2/c10-8-12-5-6(13-9(11)14-7(5)16)15(8)4-2-1-3-17-4/h4H,1-3H2,(H3,11,13,14,16).
What are the key properties of 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one?
2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one has a molecular weight of 300.12 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one is sourced from PubChem (CID 137316308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).