2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one

C13H24N3O6P — CID 11002576

IUPAC2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)OP(=O)(COCCOc1cc(=O)[nH]c(N)n1)OC(C)C
InChIInChI=1S/C13H24N3O6P/c1-9(2)21-23(18,22-10(3)4)8-19-5-6-20-12-7-11(17)15-13(14)16-12/h7,9-10H,5-6,8H2,1-4H3,(H3,14,15,16,17)
InChIKeyQNHAUZNDSOKWRX-UHFFFAOYSA-N
MW349.32 g/mol
LogP1.75
Rot. Bonds10

About 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one

2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one (PubChem CID 11002576) has the molecular formula C13H24N3O6P and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one
PubChem CID11002576
Molecular FormulaC13H24N3O6P
Molecular Weight349.32 g/mol
Exact Mass349.14
IUPAC Name2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one
SMILESCC(C)OP(=O)(COCCOc1cc(=O)[nH]c(N)n1)OC(C)C
InChIInChI=1S/C13H24N3O6P/c1-9(2)21-23(18,22-10(3)4)8-19-5-6-20-12-7-11(17)15-13(14)16-12/h7,9-10H,5-6,8H2,1-4H3,(H3,14,15,16,17)
InChIKeyQNHAUZNDSOKWRX-UHFFFAOYSA-N
XLogP1.75
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Amino-6-hydroxy-pyrimidin-4-yl)oxyethoxymethylphosphonic acid
CID 493054
2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxymethyl-hydroxy-oxophosphanium
CID 10083393
[1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 9835787
1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]propan-2-yloxymethylphosphonic acid
CID 9943555
[3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid
CID 22639941
[(2S)-1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 69764965
[(2R)-1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 69764976
[(2R)-1-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]propan-2-yl]oxymethylphosphonic acid
CID 69767136
2-amino-4-[2-[di(propan-2-yl)phosphanylmethoxy]ethoxy]-1H-pyrimidin-6-one
CID 69767739
2-amino-4-[2-[di(propan-2-yl)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one
CID 141061269
2-amino-4-[2-[(oxo-lambda5-phosphanylidyne)methoxy]ethoxy]-1H-pyrimidin-6-one
CID 141061279
2-amino-4-[3-methoxy-2-(phosphanylmethoxy)propoxy]-1H-pyrimidin-6-one
CID 163777674

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one (CID 11002576) is 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one is CC(C)OP(=O)(COCCOc1cc(=O)[nH]c(N)n1)OC(C)C.
What is the InChIKey of 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one?
The InChIKey is QNHAUZNDSOKWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N3O6P/c1-9(2)21-23(18,22-10(3)4)8-19-5-6-20-12-7-11(17)15-13(14)16-12/h7,9-10H,5-6,8H2,1-4H3,(H3,14,15,16,17).
What are the key properties of 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one?
2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one has a molecular weight of 349.32 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 11002576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).