2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane

C12H22N5O4P — CID 143297032

IUPAC2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
SMILESCC.C[C@H](Cn1cnc2c(N)ncnc21)OCCP(=O)(O)O
InChIInChI=1S/C10H16N5O4P.C2H6/c1-7(19-2-3-20(16,17)18)4-15-6-14-8-9(11)12-5-13-10(8)15;1-2/h5-7H,2-4H2,1H3,(H2,11,12,13)(H2,16,17,18);1-2H3/t7-;/m1./s1
InChIKeyDCZZWPFHKINCMS-OGFXRTJISA-N
MW331.31 g/mol
LogP1.02
Rot. Bonds6

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

2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane (PubChem CID 143297032) has the molecular formula C12H22N5O4P and a molecular weight of 331.31 g/mol. Its IUPAC name is 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane.

Molecular Properties

Compound Name2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
PubChem CID143297032
Molecular FormulaC12H22N5O4P
Molecular Weight331.31 g/mol
Exact Mass331.14
IUPAC Name2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
SMILESCC.C[C@H](Cn1cnc2c(N)ncnc21)OCCP(=O)(O)O
InChIInChI=1S/C10H16N5O4P.C2H6/c1-7(19-2-3-20(16,17)18)4-15-6-14-8-9(11)12-5-13-10(8)15;1-2/h5-7H,2-4H2,1H3,(H2,11,12,13)(H2,16,17,18);1-2H3/t7-;/m1./s1
InChIKeyDCZZWPFHKINCMS-OGFXRTJISA-N
XLogP1.02
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
[(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
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane?
The IUPAC name of 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane (CID 143297032) is 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane.
What is the SMILES notation for 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane?
The canonical SMILES for 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane is CC.C[C@H](Cn1cnc2c(N)ncnc21)OCCP(=O)(O)O.
What is the InChIKey of 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane?
The InChIKey is DCZZWPFHKINCMS-OGFXRTJISA-N. The full InChI is InChI=1S/C10H16N5O4P.C2H6/c1-7(19-2-3-20(16,17)18)4-15-6-14-8-9(11)12-5-13-10(8)15;1-2/h5-7H,2-4H2,1H3,(H2,11,12,13)(H2,16,17,18);1-2H3/t7-;/m1./s1.
What are the key properties of 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane?
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane has a molecular weight of 331.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane is sourced from PubChem (CID 143297032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).