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

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

[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine (PubChem CID 135483508) has the molecular formula C19H31N6O7P and a molecular weight of 486.47 g/mol. Its IUPAC name is [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine.

Molecular Properties

Compound Name	[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
PubChem CID	135483508
Molecular Formula	C19H31N6O7P
Molecular Weight	486.47 g/mol
Exact Mass	486.20
IUPAC Name	[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
SMILES	CC(=O)OCC1(COP(=O)(O)O)C/C1=C\n1cnc2c(=O)[nH]c(N)nc21.CCN(CC)CC
InChI	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+;
InChIKey	RNTJBMXZAPEKAI-DCDCITSCSA-N
XLogP	0.95
TPSA	185.89 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?

The IUPAC name of [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine (CID 135483508) is [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine.

What is the SMILES notation for [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?

The canonical SMILES for [(2E)-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 [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?

The InChIKey is RNTJBMXZAPEKAI-DCDCITSCSA-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 [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine?

[(2E)-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 [(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine is sourced from PubChem (CID 135483508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).