[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine

C19H31N6O7P — CID 135454942

IUPAC[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
SMILESCC(=O)OCC1(COP(=O)(O)O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.CCN(CC)CC
InChIInChI=1S/C13H16N5O7P.C6H15N/c1-7(19)24-4-13(5-25-26(21,22)23)2-8(13)3-18-6-15-9-10(18)16-12(14)17-11(9)20;1-4-7(5-2)6-3/h3,6H,2,4-5H2,1H3,(H2,21,22,23)(H3,14,16,17,20);4-6H2,1-3H3/b8-3-;
InChIKeyRNTJBMXZAPEKAI-NGRDVXTNSA-N
MW486.47 g/mol
LogP0.95
Rot. Bonds9

About [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine

[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine (PubChem CID 135454942) has the molecular formula C19H31N6O7P and a molecular weight of 486.47 g/mol. Its IUPAC name is [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
PubChem CID135454942
Molecular FormulaC19H31N6O7P
Molecular Weight486.47 g/mol
Exact Mass486.20
IUPAC Name[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
SMILESCC(=O)OCC1(COP(=O)(O)O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.CCN(CC)CC
InChIInChI=1S/C13H16N5O7P.C6H15N/c1-7(19)24-4-13(5-25-26(21,22)23)2-8(13)3-18-6-15-9-10(18)16-12(14)17-11(9)20;1-4-7(5-2)6-3/h3,6H,2,4-5H2,1H3,(H2,21,22,23)(H3,14,16,17,20);4-6H2,1-3H3/b8-3-;
InChIKeyRNTJBMXZAPEKAI-NGRDVXTNSA-N
XLogP0.95
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
CID 135483508
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate
CID 139467278
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
CID 175465566
2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155409780
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 139474356
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135442735
(2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid
CID 155409816
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphorosooxymethyl)cyclopropyl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153340847
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate
CID 160617736
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate
CID 155409824
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate
CID 152849362
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2S)-2-amino-3-methylbutanoate
CID 139474492

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?
The IUPAC name of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine (CID 135454942) is [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine.
What is the SMILES notation for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?
The canonical SMILES for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine is CC(=O)OCC1(COP(=O)(O)O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.CCN(CC)CC.
What is the InChIKey of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?
The InChIKey is RNTJBMXZAPEKAI-NGRDVXTNSA-N. The full InChI is InChI=1S/C13H16N5O7P.C6H15N/c1-7(19)24-4-13(5-25-26(21,22)23)2-8(13)3-18-6-15-9-10(18)16-12(14)17-11(9)20;1-4-7(5-2)6-3/h3,6H,2,4-5H2,1H3,(H2,21,22,23)(H3,14,16,17,20);4-6H2,1-3H3/b8-3-;.
What are the key properties of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine has a molecular weight of 486.47 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine is sourced from PubChem (CID 135454942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).