[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid

C11H18N5O5P — CID 161448671

IUPAC[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
SMILES[3H]OCCC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C11H18N5O5P/c12-10-9-11(14-5-13-10)16(6-15-9)4-8(2-1-3-17)21-7-22(18,19)20/h5-6,8,17H,1-4,7H2,(H2,12,13,14)(H2,18,19,20)/t8-/m1/s1/i17T
InChIKeyWHLMYXXHYNIGPJ-GDRZMQQTSA-N
MW333.28 g/mol
LogP-0.30
Rot. Bonds9

About [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid

[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid (PubChem CID 161448671) has the molecular formula C11H18N5O5P and a molecular weight of 333.28 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
PubChem CID161448671
Molecular FormulaC11H18N5O5P
Molecular Weight333.28 g/mol
Exact Mass333.11
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
SMILES[3H]OCCC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C11H18N5O5P/c12-10-9-11(14-5-13-10)16(6-15-9)4-8(2-1-3-17)21-7-22(18,19)20/h5-6,8,17H,1-4,7H2,(H2,12,13,14)(H2,18,19,20)/t8-/m1/s1/i17T
InChIKeyWHLMYXXHYNIGPJ-GDRZMQQTSA-N
XLogP-0.30
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 10692758
[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid (CID 161448671) is [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid is [3H]OCCC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid?
The InChIKey is WHLMYXXHYNIGPJ-GDRZMQQTSA-N. The full InChI is InChI=1S/C11H18N5O5P/c12-10-9-11(14-5-13-10)16(6-15-9)4-8(2-1-3-17)21-7-22(18,19)20/h5-6,8,17H,1-4,7H2,(H2,12,13,14)(H2,18,19,20)/t8-/m1/s1/i17T.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid?
[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid has a molecular weight of 333.28 g/mol, XLogP of -0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 161448671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).