2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol

C9H12BrN5O3 — CID 71324086

IUPAC2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol
SMILESNc1ncnc2c1nc(Br)n2COC(CO)CO
InChIInChI=1S/C9H12BrN5O3/c10-9-14-6-7(11)12-3-13-8(6)15(9)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,12,13)
InChIKeyCBIYSSHBHHXJJO-UHFFFAOYSA-N
MW318.13 g/mol
LogP-0.50
Rot. Bonds5

About 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol

2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol (PubChem CID 71324086) has the molecular formula C9H12BrN5O3 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol
PubChem CID71324086
Molecular FormulaC9H12BrN5O3
Molecular Weight318.13 g/mol
Exact Mass317.01
IUPAC Name2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol
SMILESNc1ncnc2c1nc(Br)n2COC(CO)CO
InChIInChI=1S/C9H12BrN5O3/c10-9-14-6-7(11)12-3-13-8(6)15(9)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,12,13)
InChIKeyCBIYSSHBHHXJJO-UHFFFAOYSA-N
XLogP-0.50
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol with MolForge

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Related Compounds

8-bromo-9-propylpurin-6-amine
CID 11849871
8-bromo-9-butylpurin-6-amine
CID 11608719
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
CID 14410788
8-bromo-9-pent-3-ynylpurin-6-amine
CID 143496322
(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90791246
8-bromo-9-methylpurin-6-amine
CID 822296
4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile
CID 170551577
2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
CID 135776373
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
CID 59186889
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol?
The IUPAC name of 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol (CID 71324086) is 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol.
What is the SMILES notation for 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol?
The canonical SMILES for 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol is Nc1ncnc2c1nc(Br)n2COC(CO)CO.
What is the InChIKey of 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol?
The InChIKey is CBIYSSHBHHXJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O3/c10-9-14-6-7(11)12-3-13-8(6)15(9)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,12,13).
What are the key properties of 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol?
2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol has a molecular weight of 318.13 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol is sourced from PubChem (CID 71324086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).