N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide

C13H18N5O5P — CID 135508811

IUPACN-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCCOP(=O)(/C=C\n1cnc2c(=O)[nH]c(NC(C)=O)nc21)OCC
InChIInChI=1S/C13H18N5O5P/c1-4-22-24(21,23-5-2)7-6-18-8-14-10-11(18)16-13(15-9(3)19)17-12(10)20/h6-8H,4-5H2,1-3H3,(H2,15,16,17,19,20)/b7-6-
InChIKeyWRHYNIFKELLTHE-SREVYHEPSA-N
MW355.29 g/mol
LogP1.77
Rot. Bonds7

About N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 135508811) has the molecular formula C13H18N5O5P and a molecular weight of 355.29 g/mol. Its IUPAC name is N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide
PubChem CID135508811
Molecular FormulaC13H18N5O5P
Molecular Weight355.29 g/mol
Exact Mass355.10
IUPAC NameN-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCCOP(=O)(/C=C\n1cnc2c(=O)[nH]c(NC(C)=O)nc21)OCC
InChIInChI=1S/C13H18N5O5P/c1-4-22-24(21,23-5-2)7-6-18-8-14-10-11(18)16-13(15-9(3)19)17-12(10)20/h6-8H,4-5H2,1-3H3,(H2,15,16,17,19,20)/b7-6-
InChIKeyWRHYNIFKELLTHE-SREVYHEPSA-N
XLogP1.77
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(E)-2-diethoxyphosphorylethenyl]-4-methoxyoxolan-3-yl] benzoate;bromo(trimethyl)silane
CID 136648445
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
N-[9-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-methylbutanamide
CID 135903184
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884
2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide
CID 135529962
[2-hydroxy-3-[2-(methylamino)-6-oxo-1H-purin-9-yl]propyl] dihydrogen phosphate
CID 167444418
N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
CID 136711713
[[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 160965138
[(2R,3S,5R)-5-[2-(diethoxyphosphorylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl diethyl phosphate
CID 135546258
[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 136914117

Frequently Asked Questions

What is the IUPAC name of N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide (CID 135508811) is N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide is CCOP(=O)(/C=C\n1cnc2c(=O)[nH]c(NC(C)=O)nc21)OCC.
What is the InChIKey of N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is WRHYNIFKELLTHE-SREVYHEPSA-N. The full InChI is InChI=1S/C13H18N5O5P/c1-4-22-24(21,23-5-2)7-6-18-8-14-10-11(18)16-13(15-9(3)19)17-12(10)20/h6-8H,4-5H2,1-3H3,(H2,15,16,17,19,20)/b7-6-.
What are the key properties of N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide?
N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 355.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 135508811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).