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

C9H15N6O5P — CID 135992380

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
SMILESCNP(=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N6O5P/c1-11-21(17,18)20-3-2-19-5-15-4-12-6-7(15)13-9(10)14-8(6)16/h4H,2-3,5H2,1H3,(H2,11,17,18)(H3,10,13,14,16)
InChIKeyXEKVCWGCEIBZRZ-UHFFFAOYSA-N
MW318.23 g/mol
LogP-0.99
Rot. Bonds7

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

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid (PubChem CID 135992380) has the molecular formula C9H15N6O5P and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
PubChem CID135992380
Molecular FormulaC9H15N6O5P
Molecular Weight318.23 g/mol
Exact Mass318.08
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
SMILESCNP(=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N6O5P/c1-11-21(17,18)20-3-2-19-5-15-4-12-6-7(15)13-9(10)14-8(6)16/h4H,2-3,5H2,1H3,(H2,11,17,18)(H3,10,13,14,16)
InChIKeyXEKVCWGCEIBZRZ-UHFFFAOYSA-N
XLogP-0.99
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]ethylphosphonic acid
CID 135787101
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
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-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
CID 135487859
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
CID 142625056
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid (CID 135992380) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid is CNP(=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid?
The InChIKey is XEKVCWGCEIBZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N6O5P/c1-11-21(17,18)20-3-2-19-5-15-4-12-6-7(15)13-9(10)14-8(6)16/h4H,2-3,5H2,1H3,(H2,11,17,18)(H3,10,13,14,16).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid has a molecular weight of 318.23 g/mol, XLogP of -0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid is sourced from PubChem (CID 135992380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).