[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid

C13H22N5O5P — CID 89399143

IUPAC[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
SMILESCOP(=O)(O)CO[C@H](COC(C)C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C13H22N5O5P/c1-9(2)22-5-10(23-8-24(19,20)21-3)4-18-7-17-11-12(14)15-6-16-13(11)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)(H2,14,15,16)/t10-/m0/s1
InChIKeyLHTLILSZIBMBQY-JTQLQIEISA-N
MW359.32 g/mol
LogP1.01
Rot. Bonds9

About [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid

[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid (PubChem CID 89399143) has the molecular formula C13H22N5O5P and a molecular weight of 359.32 g/mol. Its IUPAC name is [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
PubChem CID89399143
Molecular FormulaC13H22N5O5P
Molecular Weight359.32 g/mol
Exact Mass359.14
IUPAC Name[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
SMILESCOP(=O)(O)CO[C@H](COC(C)C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C13H22N5O5P/c1-9(2)22-5-10(23-8-24(19,20)21-3)4-18-7-17-11-12(14)15-6-16-13(11)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)(H2,14,15,16)/t10-/m0/s1
InChIKeyLHTLILSZIBMBQY-JTQLQIEISA-N
XLogP1.01
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 51.01
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

methoxy-[[(2S)-1-methoxy-3-(6-methoxypurin-9-yl)propan-2-yl]oxymethyl]phosphinic acid
CID 126762134
[(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)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
[(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
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
[(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
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid?
The IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid (CID 89399143) is [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid.
What is the SMILES notation for [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid?
The canonical SMILES for [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid is COP(=O)(O)CO[C@H](COC(C)C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid?
The InChIKey is LHTLILSZIBMBQY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N5O5P/c1-9(2)22-5-10(23-8-24(19,20)21-3)4-18-7-17-11-12(14)15-6-16-13(11)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20)(H2,14,15,16)/t10-/m0/s1.
What are the key properties of [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid?
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid has a molecular weight of 359.32 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid is sourced from PubChem (CID 89399143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).