[(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid

C11H15N6O5P — CID 25152136

IUPAC[(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](/C=C/P(=O)(O)O)C[C@H]3O)c2n1
InChIInChI=1S/C11H15N6O5P/c12-8-7-9(16-11(13)15-8)17(4-14-7)10-6(18)3-5(22-10)1-2-23(19,20)21/h1-2,4-6,10,18H,3H2,(H2,19,20,21)(H4,12,13,15,16)/b2-1+/t5-,6-,10-/m1/s1
InChIKeyAVQBHLFQIJMJKN-UIZSYMRYSA-N
MW342.25 g/mol
LogP-0.67
Rot. Bonds3

About [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 25152136) has the molecular formula C11H15N6O5P and a molecular weight of 342.25 g/mol. Its IUPAC name is [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
PubChem CID25152136
Molecular FormulaC11H15N6O5P
Molecular Weight342.25 g/mol
Exact Mass342.08
IUPAC Name[(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](/C=C/P(=O)(O)O)C[C@H]3O)c2n1
InChIInChI=1S/C11H15N6O5P/c12-8-7-9(16-11(13)15-8)17(4-14-7)10-6(18)3-5(22-10)1-2-23(19,20)21/h1-2,4-6,10,18H,3H2,(H2,19,20,21)(H4,12,13,15,16)/b2-1+/t5-,6-,10-/m1/s1
InChIKeyAVQBHLFQIJMJKN-UIZSYMRYSA-N
XLogP-0.67
TPSA182.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid with MolForge

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Related Compounds

2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
[(Z)-2-[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 171447630
(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-ol
CID 57488425
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366134
(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 171428870
[(E)-4-(2,6-diaminopurin-9-yl)but-1-enyl]phosphonic acid
CID 6474330
(2R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 67642663
(4R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 90346189
(3R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 143600600

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid (CID 25152136) is [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid is Nc1nc(N)c2ncn([C@@H]3O[C@H](/C=C/P(=O)(O)O)C[C@H]3O)c2n1.
What is the InChIKey of [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is AVQBHLFQIJMJKN-UIZSYMRYSA-N. The full InChI is InChI=1S/C11H15N6O5P/c12-8-7-9(16-11(13)15-8)17(4-14-7)10-6(18)3-5(22-10)1-2-23(19,20)21/h1-2,4-6,10,18H,3H2,(H2,19,20,21)(H4,12,13,15,16)/b2-1+/t5-,6-,10-/m1/s1.
What are the key properties of [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 342.25 g/mol, XLogP of -0.67, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 25152136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).