[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium

C12H15N5O4P+ — CID 160733149

IUPAC[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
SMILESC[P+](=O)OC[C@]12CO[C@H](C1)[C@H](n1cnc3c(N)ncnc31)O2
InChIInChI=1S/C12H15N5O4P/c1-22(18)20-4-12-2-7(19-3-12)11(21-12)17-6-16-8-9(13)14-5-15-10(8)17/h5-7,11H,2-4H2,1H3,(H2,13,14,15)/q+1/t7-,11-,12-/m1/s1
InChIKeyLKIRZYQOVYIDDG-NZXMKCKXSA-N
MW324.26 g/mol
LogP0.85
Rot. Bonds4

About [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium

[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (PubChem CID 160733149) has the molecular formula C12H15N5O4P+ and a molecular weight of 324.26 g/mol. Its IUPAC name is [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
PubChem CID160733149
Molecular FormulaC12H15N5O4P+
Molecular Weight324.26 g/mol
Exact Mass324.09
IUPAC Name[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
SMILESC[P+](=O)OC[C@]12CO[C@H](C1)[C@H](n1cnc3c(N)ncnc31)O2
InChIInChI=1S/C12H15N5O4P/c1-22(18)20-4-12-2-7(19-3-12)11(21-12)17-6-16-8-9(13)14-5-15-10(8)17/h5-7,11H,2-4H2,1H3,(H2,13,14,15)/q+1/t7-,11-,12-/m1/s1
InChIKeyLKIRZYQOVYIDDG-NZXMKCKXSA-N
XLogP0.85
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 160733150
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
[(1R,3R,7S)-3-(6-aminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-oxo-sulfidophosphanium
CID 156688498
(2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol
CID 163539936
[[(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
[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 123799522
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 135178523
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The IUPAC name of [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (CID 160733149) is [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.
What is the SMILES notation for [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The canonical SMILES for [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium is C[P+](=O)OC[C@]12CO[C@H](C1)[C@H](n1cnc3c(N)ncnc31)O2.
What is the InChIKey of [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The InChIKey is LKIRZYQOVYIDDG-NZXMKCKXSA-N. The full InChI is InChI=1S/C12H15N5O4P/c1-22(18)20-4-12-2-7(19-3-12)11(21-12)17-6-16-8-9(13)14-5-15-10(8)17/h5-7,11H,2-4H2,1H3,(H2,13,14,15)/q+1/t7-,11-,12-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium has a molecular weight of 324.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium is sourced from PubChem (CID 160733149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).