2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid

C8H12N5O5P — CID 135787101

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
SMILESNc1nc2c(ncn2COCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKeyMSHDORHYJZBNLS-UHFFFAOYSA-N
MW289.19 g/mol
LogP-1.15
Rot. Bonds5

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid (PubChem CID 135787101) has the molecular formula C8H12N5O5P and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
PubChem CID135787101
Molecular FormulaC8H12N5O5P
Molecular Weight289.19 g/mol
Exact Mass289.06
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
SMILESNc1nc2c(ncn2COCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKeyMSHDORHYJZBNLS-UHFFFAOYSA-N
XLogP-1.15
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
CID 142625056
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
CID 135416385
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
CID 157201062
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid (CID 135787101) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid is Nc1nc2c(ncn2COCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid?
The InChIKey is MSHDORHYJZBNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid has a molecular weight of 289.19 g/mol, XLogP of -1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid is sourced from PubChem (CID 135787101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).