2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid

C10H15BrN5O6P — CID 155523276

IUPAC2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid
SMILESNc1nc2c(nc(Br)n2C[C@@H](CO)OCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H15BrN5O6P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)3-5(4-17)22-1-2-23(19,20)21/h5,17H,1-4H2,(H2,19,20,21)(H3,12,14,15,18)/t5-/m0/s1
InChIKeySSHSIUPMQNBIBM-YFKPBYRVSA-N
MW412.14 g/mol
LogP-0.98
Rot. Bonds7

About 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid

2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid (PubChem CID 155523276) has the molecular formula C10H15BrN5O6P and a molecular weight of 412.14 g/mol. Its IUPAC name is 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid.

Molecular Properties

Compound Name2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid
PubChem CID155523276
Molecular FormulaC10H15BrN5O6P
Molecular Weight412.14 g/mol
Exact Mass410.99
IUPAC Name2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid
SMILESNc1nc2c(nc(Br)n2C[C@@H](CO)OCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H15BrN5O6P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)3-5(4-17)22-1-2-23(19,20)21/h5,17H,1-4H2,(H2,19,20,21)(H3,12,14,15,18)/t5-/m0/s1
InChIKeySSHSIUPMQNBIBM-YFKPBYRVSA-N
XLogP-0.98
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.14
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
CID 135776373
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415602
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
2,8-diamino-9-[(1-ethoxy-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135776383
2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
CID 135480738
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
CID 137083265
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid?
The IUPAC name of 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid (CID 155523276) is 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid.
What is the SMILES notation for 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid?
The canonical SMILES for 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid is Nc1nc2c(nc(Br)n2C[C@@H](CO)OCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid?
The InChIKey is SSHSIUPMQNBIBM-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H15BrN5O6P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)3-5(4-17)22-1-2-23(19,20)21/h5,17H,1-4H2,(H2,19,20,21)(H3,12,14,15,18)/t5-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid?
2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid has a molecular weight of 412.14 g/mol, XLogP of -0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid is sourced from PubChem (CID 155523276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).