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

C11H13N4O7P — CID 146511163

IUPAC[(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2CC(=O)[C@@H](COP(=O)(O)O)C2)c(=O)o1
InChIInChI=1S/C11H13N4O7P/c12-11-14-9-8(10(17)22-11)13-4-15(9)6-1-5(7(16)2-6)3-21-23(18,19)20/h4-6H,1-3H2,(H2,12,14)(H2,18,19,20)/t5-,6-/m1/s1
InChIKeyBQTGFTPZSQKQKT-PHDIDXHHSA-N
MW344.22 g/mol
LogP-0.40
Rot. Bonds4

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

[(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate (PubChem CID 146511163) has the molecular formula C11H13N4O7P and a molecular weight of 344.22 g/mol. Its IUPAC name is [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate
PubChem CID146511163
Molecular FormulaC11H13N4O7P
Molecular Weight344.22 g/mol
Exact Mass344.05
IUPAC Name[(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2CC(=O)[C@@H](COP(=O)(O)O)C2)c(=O)o1
InChIInChI=1S/C11H13N4O7P/c12-11-14-9-8(10(17)22-11)13-4-15(9)6-1-5(7(16)2-6)3-21-23(18,19)20/h4-6H,1-3H2,(H2,12,14)(H2,18,19,20)/t5-,6-/m1/s1
InChIKeyBQTGFTPZSQKQKT-PHDIDXHHSA-N
XLogP-0.40
TPSA170.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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,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
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
5-amino-3-methylimidazo[4,5-d][1,3]oxazin-7-one
CID 139493621
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(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
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137348898

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate (CID 146511163) is [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate is Nc1nc2c(ncn2[C@H]2CC(=O)[C@@H](COP(=O)(O)O)C2)c(=O)o1.
What is the InChIKey of [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate?
The InChIKey is BQTGFTPZSQKQKT-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H13N4O7P/c12-11-14-9-8(10(17)22-11)13-4-15(9)6-1-5(7(16)2-6)3-21-23(18,19)20/h4-6H,1-3H2,(H2,12,14)(H2,18,19,20)/t5-,6-/m1/s1.
What are the key properties of [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate?
[(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate has a molecular weight of 344.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-2-oxocyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 146511163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).