9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

C16H19ClN5O3P — CID 123273553

IUPAC9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(CCl)Oc1ccccc1
InChIInChI=1S/C16H19ClN5O3P/c1-12(7-22-10-21-14-15(18)19-9-20-16(14)22)24-11-26(23,8-17)25-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H2,18,19,20)
InChIKeyYRZKSXULAKIMSB-UHFFFAOYSA-N
MW395.79 g/mol
LogP3.32
Rot. Bonds8

About 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine

9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 123273553) has the molecular formula C16H19ClN5O3P and a molecular weight of 395.79 g/mol. Its IUPAC name is 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID123273553
Molecular FormulaC16H19ClN5O3P
Molecular Weight395.79 g/mol
Exact Mass395.09
IUPAC Name9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(CCl)Oc1ccccc1
InChIInChI=1S/C16H19ClN5O3P/c1-12(7-22-10-21-14-15(18)19-9-20-16(14)22)24-11-26(23,8-17)25-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H2,18,19,20)
InChIKeyYRZKSXULAKIMSB-UHFFFAOYSA-N
XLogP3.32
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 158925371
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-methoxyphenoxy)phosphinic acid
CID 118214141
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine (CID 123273553) is 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(CCl)Oc1ccccc1.
What is the InChIKey of 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is YRZKSXULAKIMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN5O3P/c1-12(7-22-10-21-14-15(18)19-9-20-16(14)22)24-11-26(23,8-17)25-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H2,18,19,20).
What are the key properties of 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine?
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 395.79 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 123273553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).