[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid

C13H18N5O6P — CID 123868370

IUPAC[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
SMILESCOC1[C@@H]2OC[C@]1(COP(C)(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O6P/c1-21-9-8-12(18-6-17-7-10(14)15-5-16-11(7)18)24-13(9,3-22-8)4-23-25(2,19)20/h5-6,8-9,12H,3-4H2,1-2H3,(H,19,20)(H2,14,15,16)/t8-,9?,12+,13+/m0/s1
InChIKeyPGFCXSDRADUWQR-NPJNEXAHSA-N
MW371.29 g/mol
LogP-0.08
Rot. Bonds5

About [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid

[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid (PubChem CID 123868370) has the molecular formula C13H18N5O6P and a molecular weight of 371.29 g/mol. Its IUPAC name is [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
PubChem CID123868370
Molecular FormulaC13H18N5O6P
Molecular Weight371.29 g/mol
Exact Mass371.10
IUPAC Name[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
SMILESCOC1[C@@H]2OC[C@]1(COP(C)(=O)O)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O6P/c1-21-9-8-12(18-6-17-7-10(14)15-5-16-11(7)18)24-13(9,3-22-8)4-23-25(2,19)20/h5-6,8-9,12H,3-4H2,1-2H3,(H,19,20)(H2,14,15,16)/t8-,9?,12+,13+/m0/s1
InChIKeyPGFCXSDRADUWQR-NPJNEXAHSA-N
XLogP-0.08
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(1R,3R,4S,7S)-3-(6-aminopurin-9-yl)-7-fluoro-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125328
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid
CID 167133280
[(1S,3R,4S)-7-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 174104210
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126639500
9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
CID 158745097
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
CID 88910056
2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
CID 166979998

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?
The IUPAC name of [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid (CID 123868370) is [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid.
What is the SMILES notation for [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?
The canonical SMILES for [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid is COC1[C@@H]2OC[C@]1(COP(C)(=O)O)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?
The InChIKey is PGFCXSDRADUWQR-NPJNEXAHSA-N. The full InChI is InChI=1S/C13H18N5O6P/c1-21-9-8-12(18-6-17-7-10(14)15-5-16-11(7)18)24-13(9,3-22-8)4-23-25(2,19)20/h5-6,8-9,12H,3-4H2,1-2H3,(H,19,20)(H2,14,15,16)/t8-,9?,12+,13+/m0/s1.
What are the key properties of [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid?
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid has a molecular weight of 371.29 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 123868370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).