[(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate

C11H19N6O6P — CID 137221553

IUPAC[(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
SMILESCN1C[C@@H](COP(=O)(O)O)O[C@@H](N2CNc3c2nc(N)[nH]c3=O)C1
InChIInChI=1S/C11H19N6O6P/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/h6-7,13H,2-5H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t6-,7+/m0/s1
InChIKeyDNGHBKJIBAMWOL-NKWVEPMBSA-N
MW362.28 g/mol
LogP-1.69
Rot. Bonds4

About [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate

[(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate (PubChem CID 137221553) has the molecular formula C11H19N6O6P and a molecular weight of 362.28 g/mol. Its IUPAC name is [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
PubChem CID137221553
Molecular FormulaC11H19N6O6P
Molecular Weight362.28 g/mol
Exact Mass362.11
IUPAC Name[(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
SMILESCN1C[C@@H](COP(=O)(O)O)O[C@@H](N2CNc3c2nc(N)[nH]c3=O)C1
InChIInChI=1S/C11H19N6O6P/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/h6-7,13H,2-5H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t6-,7+/m0/s1
InChIKeyDNGHBKJIBAMWOL-NKWVEPMBSA-N
XLogP-1.69
TPSA166.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 5-1.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate (CID 137221553) is [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate is CN1C[C@@H](COP(=O)(O)O)O[C@@H](N2CNc3c2nc(N)[nH]c3=O)C1.
What is the InChIKey of [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
The InChIKey is DNGHBKJIBAMWOL-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H19N6O6P/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/h6-7,13H,2-5H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t6-,7+/m0/s1.
What are the key properties of [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate?
[(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate has a molecular weight of 362.28 g/mol, XLogP of -1.69, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137221553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).