[(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid

C9H15BrN5O5P — CID 135965952

IUPAC[(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@H](CN1c2nc(N)[nH]c(=O)c2NC1Br)OCP(=O)(O)O
InChIInChI=1S/C9H15BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4,8,12H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-,8?/m1/s1
InChIKeyAOXUTPPKHNPZPN-WZIMWHJTSA-N
MW384.13 g/mol
LogP-0.20
Rot. Bonds5

About [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid

[(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 135965952) has the molecular formula C9H15BrN5O5P and a molecular weight of 384.13 g/mol. Its IUPAC name is [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID135965952
Molecular FormulaC9H15BrN5O5P
Molecular Weight384.13 g/mol
Exact Mass383.00
IUPAC Name[(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@H](CN1c2nc(N)[nH]c(=O)c2NC1Br)OCP(=O)(O)O
InChIInChI=1S/C9H15BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4,8,12H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-,8?/m1/s1
InChIKeyAOXUTPPKHNPZPN-WZIMWHJTSA-N
XLogP-0.20
TPSA153.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid (CID 135965952) is [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid is C[C@H](CN1c2nc(N)[nH]c(=O)c2NC1Br)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is AOXUTPPKHNPZPN-WZIMWHJTSA-N. The full InChI is InChI=1S/C9H15BrN5O5P/c1-4(20-3-21(17,18)19)2-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h4,8,12H,2-3H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t4-,8?/m1/s1.
What are the key properties of [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
[(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 384.13 g/mol, XLogP of -0.20, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-amino-8-bromo-6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135965952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).