[2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate

C14H20N3O7P — CID 155409838

IUPAC[2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(COP(=O)(O)O)CC1=Cn1ccc(N)nc1=O
InChIInChI=1S/C14H20N3O7P/c1-9(2)12(18)23-7-14(8-24-25(20,21)22)5-10(14)6-17-4-3-11(15)16-13(17)19/h3-4,6,9H,5,7-8H2,1-2H3,(H2,15,16,19)(H2,20,21,22)
InChIKeyWPHHIRVKHHDJIU-UHFFFAOYSA-N
MW373.30 g/mol
LogP0.37
Rot. Bonds7

About [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate

[2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate (PubChem CID 155409838) has the molecular formula C14H20N3O7P and a molecular weight of 373.30 g/mol. Its IUPAC name is [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate
PubChem CID155409838
Molecular FormulaC14H20N3O7P
Molecular Weight373.30 g/mol
Exact Mass373.10
IUPAC Name[2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1(COP(=O)(O)O)CC1=Cn1ccc(N)nc1=O
InChIInChI=1S/C14H20N3O7P/c1-9(2)12(18)23-7-14(8-24-25(20,21)22)5-10(14)6-17-4-3-11(15)16-13(17)19/h3-4,6,9H,5,7-8H2,1-2H3,(H2,15,16,19)(H2,20,21,22)
InChIKeyWPHHIRVKHHDJIU-UHFFFAOYSA-N
XLogP0.37
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate
CID 139467647
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 155409813
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 155409817
[(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
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate
CID 159606853
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
CID 135454942
[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
CID 135483508
(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
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129147954
[1-[(4-amino-2-oxopyrimidin-1-yl)methyl]-3,4-dimethylcyclopent-3-en-1-yl]methoxymethylphosphonic acid
CID 46894295
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 118012919
methyl (2S)-2-[[[(2E)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 11719021

Frequently Asked Questions

What is the IUPAC name of [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate?
The IUPAC name of [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate (CID 155409838) is [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate?
The canonical SMILES for [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1(COP(=O)(O)O)CC1=Cn1ccc(N)nc1=O.
What is the InChIKey of [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate?
The InChIKey is WPHHIRVKHHDJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O7P/c1-9(2)12(18)23-7-14(8-24-25(20,21)22)5-10(14)6-17-4-3-11(15)16-13(17)19/h3-4,6,9H,5,7-8H2,1-2H3,(H2,15,16,19)(H2,20,21,22).
What are the key properties of [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate?
[2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate has a molecular weight of 373.30 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl 2-methylpropanoate is sourced from PubChem (CID 155409838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).