2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane

C17H38FN6O6P — CID 157201062

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
SMILESC.C.CCN(CC)CC.Nc1nc2c(ncn2COCCOP(=O)(O)O)c(=O)[nH]1.[2H]CF
InChIInChI=1S/C8H12N5O6P.C6H15N.CH3F.2CH4/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19-20(15,16)17;1-4-7(5-2)6-3;1-2;;/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);4-6H2,1-3H3;1H3;2*1H4/i;;1D;;
InChIKeyAQUMOEWETMBRCH-JCJDDGPNSA-N
MW473.51 g/mol
LogP1.99
Rot. Bonds9

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane (PubChem CID 157201062) has the molecular formula C17H38FN6O6P and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
PubChem CID157201062
Molecular FormulaC17H38FN6O6P
Molecular Weight473.51 g/mol
Exact Mass473.26
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
SMILESC.C.CCN(CC)CC.Nc1nc2c(ncn2COCCOP(=O)(O)O)c(=O)[nH]1.[2H]CF
InChIInChI=1S/C8H12N5O6P.C6H15N.CH3F.2CH4/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19-20(15,16)17;1-4-7(5-2)6-3;1-2;;/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);4-6H2,1-3H3;1H3;2*1H4/i;;1D;;
InChIKeyAQUMOEWETMBRCH-JCJDDGPNSA-N
XLogP1.99
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.99
H-Bond Donors ≤ 54
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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Related Compounds

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
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-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
CID 135487859
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
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-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane (CID 157201062) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane is C.C.CCN(CC)CC.Nc1nc2c(ncn2COCCOP(=O)(O)O)c(=O)[nH]1.[2H]CF.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane?
The InChIKey is AQUMOEWETMBRCH-JCJDDGPNSA-N. The full InChI is InChI=1S/C8H12N5O6P.C6H15N.CH3F.2CH4/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19-20(15,16)17;1-4-7(5-2)6-3;1-2;;/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);4-6H2,1-3H3;1H3;2*1H4/i;;1D;;.
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane has a molecular weight of 473.51 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane is sourced from PubChem (CID 157201062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).