[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid

C10H14N3O7P — CID 59289226

IUPAC[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid
SMILESC=C1NC(=O)C=NN1[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H14N3O7P/c1-5-12-7(14)4-11-13(5)10-9(16)8(15)6(20-10)2-3-21(17,18)19/h2-4,6,8-10,15-16H,1H2,(H,12,14)(H2,17,18,19)/b3-2+/t6-,8-,9-,10-/m1/s1
InChIKeyZEQSLXQEAXMZKJ-UTZMOGTHSA-N
MW319.21 g/mol
LogP-1.99
Rot. Bonds3

About [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 59289226) has the molecular formula C10H14N3O7P and a molecular weight of 319.21 g/mol. Its IUPAC name is [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid
PubChem CID59289226
Molecular FormulaC10H14N3O7P
Molecular Weight319.21 g/mol
Exact Mass319.06
IUPAC Name[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid
SMILESC=C1NC(=O)C=NN1[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H14N3O7P/c1-5-12-7(14)4-11-13(5)10-9(16)8(15)6(20-10)2-3-21(17,18)19/h2-4,6,8-10,15-16H,1H2,(H,12,14)(H2,17,18,19)/b3-2+/t6-,8-,9-,10-/m1/s1
InChIKeyZEQSLXQEAXMZKJ-UTZMOGTHSA-N
XLogP-1.99
TPSA151.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 171447630
[(E)-2-[(2R,3S,4R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25152538
2-[(2R,4R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylidene-1,2,4-triazin-5-one
CID 175625930
CID 174034766
CID 174034766
2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenylphosphonic acid
CID 68594152
2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165068935
benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165068937
2-methylpropyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 165109143
2-[(2R,3S,4S,5S,6S)-6-[2-(1,3-dioxoisoindol-4-yl)oxyethoxy]-3,4,5-trihydroxyoxan-2-yl]ethenylphosphonic acid
CID 66847755
2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid
CID 91182958
[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid;butyl (2S)-2-[[[(E)-2-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;methane;hydrochloride
CID 158920559
[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25153376

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid (CID 59289226) is [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid is C=C1NC(=O)C=NN1[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is ZEQSLXQEAXMZKJ-UTZMOGTHSA-N. The full InChI is InChI=1S/C10H14N3O7P/c1-5-12-7(14)4-11-13(5)10-9(16)8(15)6(20-10)2-3-21(17,18)19/h2-4,6,8-10,15-16H,1H2,(H,12,14)(H2,17,18,19)/b3-2+/t6-,8-,9-,10-/m1/s1.
What are the key properties of [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 319.21 g/mol, XLogP of -1.99, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 59289226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).