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

C15H20N5O5P — CID 137353721

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Oc1ccccc1
InChIInChI=1S/C9H14N5O4P.C6H6O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;7-6-4-2-1-3-5-6/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1-5,7H/t6-;/m1./s1
InChIKeyKMSOUYXBXUBTFC-FYZOBXCZSA-N
MW381.33 g/mol
LogP1.34
Rot. Bonds5

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

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol (PubChem CID 137353721) has the molecular formula C15H20N5O5P and a molecular weight of 381.33 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
PubChem CID137353721
Molecular FormulaC15H20N5O5P
Molecular Weight381.33 g/mol
Exact Mass381.12
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Oc1ccccc1
InChIInChI=1S/C9H14N5O4P.C6H6O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;7-6-4-2-1-3-5-6/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1-5,7H/t6-;/m1./s1
InChIKeyKMSOUYXBXUBTFC-FYZOBXCZSA-N
XLogP1.34
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
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]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476
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
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol (CID 137353721) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Oc1ccccc1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol?
The InChIKey is KMSOUYXBXUBTFC-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H14N5O4P.C6H6O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;7-6-4-2-1-3-5-6/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1-5,7H/t6-;/m1./s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol has a molecular weight of 381.33 g/mol, XLogP of 1.34, 5 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)propan-2-yl]oxymethylphosphonic acid;phenol is sourced from PubChem (CID 137353721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).