9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine

C17H19ClN5O4P — CID 24777067

IUPAC9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP1(=O)OCCC(c2ccccc2Cl)O1
InChIInChI=1S/C17H19ClN5O4P/c18-13-4-2-1-3-12(13)14-5-7-26-28(24,27-14)11-25-8-6-23-10-22-15-16(19)20-9-21-17(15)23/h1-4,9-10,14H,5-8,11H2,(H2,19,20,21)
InChIKeyCKCFVIOMZSQDNX-UHFFFAOYSA-N
MW423.80 g/mol
LogP3.41
Rot. Bonds6

About 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine

9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine (PubChem CID 24777067) has the molecular formula C17H19ClN5O4P and a molecular weight of 423.80 g/mol. Its IUPAC name is 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
PubChem CID24777067
Molecular FormulaC17H19ClN5O4P
Molecular Weight423.80 g/mol
Exact Mass423.09
IUPAC Name9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOCP1(=O)OCCC(c2ccccc2Cl)O1
InChIInChI=1S/C17H19ClN5O4P/c18-13-4-2-1-3-12(13)14-5-7-26-28(24,27-14)11-25-8-6-23-10-22-15-16(19)20-9-21-17(15)23/h1-4,9-10,14H,5-8,11H2,(H2,19,20,21)
InChIKeyCKCFVIOMZSQDNX-UHFFFAOYSA-N
XLogP3.41
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
CID 24764114
9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine
CID 158601282
[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate
CID 89147009
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
N-[9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2-tritioethyl]purin-6-yl]ethanimine
CID 146857628
9-[2-[(5-fluoro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
CID 11595988
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine
CID 158027904
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
9-[2-(dimorpholin-4-ylphosphanylmethoxy)ethyl]purin-6-amine
CID 70183237

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine?
The IUPAC name of 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine (CID 24777067) is 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine?
The canonical SMILES for 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine is Nc1ncnc2c1ncn2CCOCP1(=O)OCCC(c2ccccc2Cl)O1.
What is the InChIKey of 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine?
The InChIKey is CKCFVIOMZSQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN5O4P/c18-13-4-2-1-3-12(13)14-5-7-26-28(24,27-14)11-25-8-6-23-10-22-15-16(19)20-9-21-17(15)23/h1-4,9-10,14H,5-8,11H2,(H2,19,20,21).
What are the key properties of 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine?
9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine has a molecular weight of 423.80 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine is sourced from PubChem (CID 24777067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).