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

C15H29N6O4P — CID 46183708

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O4P.C6H15N/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-5(2)7-6(3)4/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);5-7H,1-4H3/t6-;/m1./s1
InChIKeySTIYRPXNXLOSBZ-FYZOBXCZSA-N
MW388.41 g/mol
LogP1.34
Rot. Bonds7

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

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine (PubChem CID 46183708) has the molecular formula C15H29N6O4P and a molecular weight of 388.41 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
PubChem CID46183708
Molecular FormulaC15H29N6O4P
Molecular Weight388.41 g/mol
Exact Mass388.20
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O4P.C6H15N/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-5(2)7-6(3)4/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);5-7H,1-4H3/t6-;/m1./s1
InChIKeySTIYRPXNXLOSBZ-FYZOBXCZSA-N
XLogP1.34
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
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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Launch Full Analysis

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
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;phenol
CID 137353721
[(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
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476
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
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
CID 155885364

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine (CID 46183708) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is STIYRPXNXLOSBZ-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H14N5O4P.C6H15N/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-5(2)7-6(3)4/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);5-7H,1-4H3/t6-;/m1./s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 388.41 g/mol, XLogP of 1.34, 7 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;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 46183708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).