[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid

C11H16N5O8P — CID 56961670

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O=C(O)C(=O)O
InChIInChI=1S/C9H14N5O4P.C2H2O4/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;3-1(4)2(5)6/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);(H,3,4)(H,5,6)/t6-;/m1./s1
InChIKeyVLDITSFEXYKXFT-FYZOBXCZSA-N
MW377.25 g/mol
LogP-0.90
Rot. Bonds5

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid (PubChem CID 56961670) has the molecular formula C11H16N5O8P and a molecular weight of 377.25 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
PubChem CID56961670
Molecular FormulaC11H16N5O8P
Molecular Weight377.25 g/mol
Exact Mass377.07
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O=C(O)C(=O)O
InChIInChI=1S/C9H14N5O4P.C2H2O4/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;3-1(4)2(5)6/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);(H,3,4)(H,5,6)/t6-;/m1./s1
InChIKeyVLDITSFEXYKXFT-FYZOBXCZSA-N
XLogP-0.90
TPSA210.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
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;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)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid (CID 56961670) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O=C(O)C(=O)O.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid?
The InChIKey is VLDITSFEXYKXFT-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H14N5O4P.C2H2O4/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;3-1(4)2(5)6/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);(H,3,4)(H,5,6)/t6-;/m1./s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid has a molecular weight of 377.25 g/mol, XLogP of -0.90, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid is sourced from PubChem (CID 56961670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).