[(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate

C13H19N4O8P — CID 59685888

IUPAC[(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOC1[C@@H](COP(=O)(O)OC)O[C@@H](n2cnc3c(=O)oc(N)nc32)[C@H]1C
InChIInChI=1S/C13H19N4O8P/c1-6-9(21-2)7(4-23-26(19,20)22-3)24-11(6)17-5-15-8-10(17)16-13(14)25-12(8)18/h5-7,9,11H,4H2,1-3H3,(H2,14,16)(H,19,20)/t6-,7+,9?,11+/m0/s1
InChIKeyIJUXYHNGBPICLL-ABSDEFAOSA-N
MW390.29 g/mol
LogP0.28
Rot. Bonds6

About [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 59685888) has the molecular formula C13H19N4O8P and a molecular weight of 390.29 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID59685888
Molecular FormulaC13H19N4O8P
Molecular Weight390.29 g/mol
Exact Mass390.09
IUPAC Name[(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOC1[C@@H](COP(=O)(O)OC)O[C@@H](n2cnc3c(=O)oc(N)nc32)[C@H]1C
InChIInChI=1S/C13H19N4O8P/c1-6-9(21-2)7(4-23-26(19,20)22-3)24-11(6)17-5-15-8-10(17)16-13(14)25-12(8)18/h5-7,9,11H,4H2,1-3H3,(H2,14,16)(H,19,20)/t6-,7+,9?,11+/m0/s1
InChIKeyIJUXYHNGBPICLL-ABSDEFAOSA-N
XLogP0.28
TPSA161.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 102318272
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 139335752
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
CID 167019035
2-[2-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl methyl hydrogen phosphate
CID 139538585
[(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate
CID 146511163
[(2R,4S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate
CID 177366134
[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87194317
[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 160612843
[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate
CID 170376918
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,3,4,5,6-pentamethylbenzoate
CID 167649906

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate (CID 59685888) is [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate is COC1[C@@H](COP(=O)(O)OC)O[C@@H](n2cnc3c(=O)oc(N)nc32)[C@H]1C.
What is the InChIKey of [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is IJUXYHNGBPICLL-ABSDEFAOSA-N. The full InChI is InChI=1S/C13H19N4O8P/c1-6-9(21-2)7(4-23-26(19,20)22-3)24-11(6)17-5-15-8-10(17)16-13(14)25-12(8)18/h5-7,9,11H,4H2,1-3H3,(H2,14,16)(H,19,20)/t6-,7+,9?,11+/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate?
[(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 390.29 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-methoxy-4-methyloxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 59685888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).