1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium

C11H18N5O3P — CID 160797854

IUPAC1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(C)(=O)[O-].[CH3+]
InChIInChI=1S/C10H16N5O3P.CH3/c1-7(18-6-19(2,16)17)3-15-5-14-8-9(11)12-4-13-10(8)15;/h4-5,7H,3,6H2,1-2H3,(H,16,17)(H2,11,12,13);1H3/q;+1/p-1
InChIKeySCRDKRVZERRDRK-UHFFFAOYSA-M
MW299.27 g/mol
LogP0.49
Rot. Bonds5

About 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium (PubChem CID 160797854) has the molecular formula C11H18N5O3P and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
PubChem CID160797854
Molecular FormulaC11H18N5O3P
Molecular Weight299.27 g/mol
Exact Mass299.11
IUPAC Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(C)(=O)[O-].[CH3+]
InChIInChI=1S/C10H16N5O3P.CH3/c1-7(18-6-19(2,16)17)3-15-5-14-8-9(11)12-4-13-10(8)15;/h4-5,7H,3,6H2,1-2H3,(H,16,17)(H2,11,12,13);1H3/q;+1/p-1
InChIKeySCRDKRVZERRDRK-UHFFFAOYSA-M
XLogP0.49
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(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]oxymethylphosphonic acid;oxalic acid
CID 56961670
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
[(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;N-propan-2-ylpropan-2-amine
CID 46183708
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-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate
CID 175674530
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium?
The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium (CID 160797854) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium.
What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium?
The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium is CC(Cn1cnc2c(N)ncnc21)OCP(C)(=O)[O-].[CH3+].
What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium?
The InChIKey is SCRDKRVZERRDRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N5O3P.CH3/c1-7(18-6-19(2,16)17)3-15-5-14-8-9(11)12-4-13-10(8)15;/h4-5,7H,3,6H2,1-2H3,(H,16,17)(H2,11,12,13);1H3/q;+1/p-1.
What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium?
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium has a molecular weight of 299.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium is sourced from PubChem (CID 160797854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).