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

C10H13N4O8P — CID 102318272

IUPAC[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)o1
InChIInChI=1S/C10H13N4O8P/c11-10-13-8-7(9(16)22-10)12-3-14(8)6-1-4(15)5(21-6)2-20-23(17,18)19/h3-6,15H,1-2H2,(H2,11,13)(H2,17,18,19)/t4-,5+,6+/m0/s1
InChIKeyASVQGYCGTNJIEY-KVQBGUIXSA-N
MW348.21 g/mol
LogP-1.28
Rot. Bonds4

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

[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 102318272) has the molecular formula C10H13N4O8P and a molecular weight of 348.21 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID102318272
Molecular FormulaC10H13N4O8P
Molecular Weight348.21 g/mol
Exact Mass348.05
IUPAC Name[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)o1
InChIInChI=1S/C10H13N4O8P/c11-10-13-8-7(9(16)22-10)12-3-14(8)6-1-4(15)5(21-6)2-20-23(17,18)19/h3-6,15H,1-2H2,(H2,11,13)(H2,17,18,19)/t4-,5+,6+/m0/s1
InChIKeyASVQGYCGTNJIEY-KVQBGUIXSA-N
XLogP-1.28
TPSA183.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
[(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate
CID 146511163
CID 131880854
CID 131880854
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348508
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)o1.
What is the InChIKey of [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ASVQGYCGTNJIEY-KVQBGUIXSA-N. The full InChI is InChI=1S/C10H13N4O8P/c11-10-13-8-7(9(16)22-10)12-3-14(8)6-1-4(15)5(21-6)2-20-23(17,18)19/h3-6,15H,1-2H2,(H2,11,13)(H2,17,18,19)/t4-,5+,6+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 348.21 g/mol, XLogP of -1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 102318272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).