2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

C15H15ClN5O5P — CID 136953819

IUPAC2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP2(=O)OCc3cccc(Cl)c3O2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN5O5P/c16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22/h1-3,7H,4-6,8H2,(H3,17,19,20,22)
InChIKeyCWXHAAHVFAHFQC-UHFFFAOYSA-N
MW411.74 g/mol
LogP2.13
Rot. Bonds5

About 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953819) has the molecular formula C15H15ClN5O5P and a molecular weight of 411.74 g/mol. Its IUPAC name is 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
PubChem CID136953819
Molecular FormulaC15H15ClN5O5P
Molecular Weight411.74 g/mol
Exact Mass411.05
IUPAC Name2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP2(=O)OCc3cccc(Cl)c3O2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN5O5P/c16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22/h1-3,7H,4-6,8H2,(H3,17,19,20,22)
InChIKeyCWXHAAHVFAHFQC-UHFFFAOYSA-N
XLogP2.13
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 160877493
2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 160961566
2-amino-9-[2-[(4-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 137146577
2-amino-9-[2-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;1-(3-chlorophenyl)propane-1,3-diol
CID 157268747
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953866
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (CID 136953819) is 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(Cl)c3O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The InChIKey is CWXHAAHVFAHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN5O5P/c16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22/h1-3,7H,4-6,8H2,(H3,17,19,20,22).
What are the key properties of 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one has a molecular weight of 411.74 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[(8-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).