[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid

C16H20N5O5P — CID 118214141

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
SMILESCOc1ccc(OP(=O)(O)CO[C@H](C)Cn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C16H20N5O5P/c1-11(7-21-9-20-14-15(17)18-8-19-16(14)21)25-10-27(22,23)26-13-5-3-12(24-2)4-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H2,17,18,19)/t11-/m1/s1
InChIKeyQMBOTBXKMIRUCD-LLVKDONJSA-N
MW393.34 g/mol
LogP2.04
Rot. Bonds8

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid (PubChem CID 118214141) has the molecular formula C16H20N5O5P and a molecular weight of 393.34 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
PubChem CID118214141
Molecular FormulaC16H20N5O5P
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
SMILESCOc1ccc(OP(=O)(O)CO[C@H](C)Cn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C16H20N5O5P/c1-11(7-21-9-20-14-15(17)18-8-19-16(14)21)25-10-27(22,23)26-13-5-3-12(24-2)4-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H2,17,18,19)/t11-/m1/s1
InChIKeyQMBOTBXKMIRUCD-LLVKDONJSA-N
XLogP2.04
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphoryl]amino]-3-methoxy-N-propan-2-ylpropanamide
CID 167270138
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824
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-yloxymethyl-methylphosphinate
CID 161403767
[(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
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid (CID 118214141) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid is COc1ccc(OP(=O)(O)CO[C@H](C)Cn2cnc3c(N)ncnc32)cc1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid?
The InChIKey is QMBOTBXKMIRUCD-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N5O5P/c1-11(7-21-9-20-14-15(17)18-8-19-16(14)21)25-10-27(22,23)26-13-5-3-12(24-2)4-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H2,17,18,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid has a molecular weight of 393.34 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 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]oxymethyl-(4-methoxyphenoxy)phosphinic acid is sourced from PubChem (CID 118214141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).