[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate

C11H17N6O6P — CID 137179272

IUPAC[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
SMILESCN1CC(COP(=O)(O)O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1
InChIInChI=1S/C11H17N6O6P/c1-16-2-6(4-22-24(19,20)21)23-7(3-16)17-5-13-8-9(17)14-11(12)15-10(8)18/h5-7H,2-4H2,1H3,(H2,19,20,21)(H3,12,14,15,18)
InChIKeyPIQFBIJPEGXEFL-UHFFFAOYSA-N
MW360.27 g/mol
LogP-1.36
Rot. Bonds4

About [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate

[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate (PubChem CID 137179272) has the molecular formula C11H17N6O6P and a molecular weight of 360.27 g/mol. Its IUPAC name is [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
PubChem CID137179272
Molecular FormulaC11H17N6O6P
Molecular Weight360.27 g/mol
Exact Mass360.09
IUPAC Name[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
SMILESCN1CC(COP(=O)(O)O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1
InChIInChI=1S/C11H17N6O6P/c1-16-2-6(4-22-24(19,20)21)23-7(3-16)17-5-13-8-9(17)14-11(12)15-10(8)18/h5-7H,2-4H2,1H3,(H2,19,20,21)(H3,12,14,15,18)
InChIKeyPIQFBIJPEGXEFL-UHFFFAOYSA-N
XLogP-1.36
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
CID 137179132
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(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
CID 135887834
CID 135887834
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
1-[6-[[[2-[[[2-[[[2-[[[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-6-[[dimethylamino(methyl)phosphoryl]oxymethyl]morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-6-(6-aminopurin-9-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]-4-methylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 137072289
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151

Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate (CID 137179272) is [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate is CN1CC(COP(=O)(O)O)OC(n2cnc3c(=O)[nH]c(N)nc32)C1.
What is the InChIKey of [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
The InChIKey is PIQFBIJPEGXEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N6O6P/c1-16-2-6(4-22-24(19,20)21)23-7(3-16)17-5-13-8-9(17)14-11(12)15-10(8)18/h5-7H,2-4H2,1H3,(H2,19,20,21)(H3,12,14,15,18).
What are the key properties of [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate has a molecular weight of 360.27 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137179272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).