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

C12H16N6O4P+ — CID 160733150

IUPAC[(1R,3R,4R)-3-(2,6-diaminopurin-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)nc(N)nc31)O2
InChIInChI=1S/C12H16N6O4P/c1-23(19)21-4-12-2-6(20-3-12)10(22-12)18-5-15-7-8(13)16-11(14)17-9(7)18/h5-6,10H,2-4H2,1H3,(H4,13,14,16,17)/q+1/t6-,10-,12-/m1/s1
InChIKeyMGWKBJLLGKMACM-KXHDPYLZSA-N
MW339.27 g/mol
LogP0.44
Rot. Bonds4

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

[(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (PubChem CID 160733150) has the molecular formula C12H16N6O4P+ and a molecular weight of 339.27 g/mol. Its IUPAC name is [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
PubChem CID160733150
Molecular FormulaC12H16N6O4P+
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name[(1R,3R,4R)-3-(2,6-diaminopurin-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)nc(N)nc31)O2
InChIInChI=1S/C12H16N6O4P/c1-23(19)21-4-12-2-6(20-3-12)10(22-12)18-5-15-7-8(13)16-11(14)17-9(7)18/h5-6,10H,2-4H2,1H3,(H4,13,14,16,17)/q+1/t6-,10-,12-/m1/s1
InChIKeyMGWKBJLLGKMACM-KXHDPYLZSA-N
XLogP0.44
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.44
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,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 160733149
[3-(2-amino-6-ethoxypurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 123799522
[[(1R,3R,4R,7S)-7-azido-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125367
(2S,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-methyloxolane-2,3-diol
CID 90352589
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
[[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125369
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol
CID 69050482
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2R,5R)-2-(2,6-diaminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 67642663
[(2S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methanol
CID 66696300

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The IUPAC name of [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (CID 160733150) is [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.
What is the SMILES notation for [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The canonical SMILES for [(1R,3R,4R)-3-(2,6-diaminopurin-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)nc(N)nc31)O2.
What is the InChIKey of [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The InChIKey is MGWKBJLLGKMACM-KXHDPYLZSA-N. The full InChI is InChI=1S/C12H16N6O4P/c1-23(19)21-4-12-2-6(20-3-12)10(22-12)18-5-15-7-8(13)16-11(14)17-9(7)18/h5-6,10H,2-4H2,1H3,(H4,13,14,16,17)/q+1/t6-,10-,12-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
[(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium has a molecular weight of 339.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-(2,6-diaminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium is sourced from PubChem (CID 160733150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).