[3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid

C13H24N3O6P — CID 22639941

IUPAC[3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid
SMILESCC(C)C(OCCOc1cc(=O)[nH]c(N)n1)(C(C)C)P(=O)(O)O
InChIInChI=1S/C13H24N3O6P/c1-8(2)13(9(3)4,23(18,19)20)22-6-5-21-11-7-10(17)15-12(14)16-11/h7-9H,5-6H2,1-4H3,(H2,18,19,20)(H3,14,15,16,17)
InChIKeyJTIDYMCBARZSRM-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.93
Rot. Bonds8

About [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid

[3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid (PubChem CID 22639941) has the molecular formula C13H24N3O6P and a molecular weight of 349.32 g/mol. Its IUPAC name is [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid
PubChem CID22639941
Molecular FormulaC13H24N3O6P
Molecular Weight349.32 g/mol
Exact Mass349.14
IUPAC Name[3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid
SMILESCC(C)C(OCCOc1cc(=O)[nH]c(N)n1)(C(C)C)P(=O)(O)O
InChIInChI=1S/C13H24N3O6P/c1-8(2)13(9(3)4,23(18,19)20)22-6-5-21-11-7-10(17)15-12(14)16-11/h7-9H,5-6H2,1-4H3,(H2,18,19,20)(H3,14,15,16,17)
InChIKeyJTIDYMCBARZSRM-UHFFFAOYSA-N
XLogP0.93
TPSA147.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid?
The IUPAC name of [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid (CID 22639941) is [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid is CC(C)C(OCCOc1cc(=O)[nH]c(N)n1)(C(C)C)P(=O)(O)O.
What is the InChIKey of [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid?
The InChIKey is JTIDYMCBARZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N3O6P/c1-8(2)13(9(3)4,23(18,19)20)22-6-5-21-11-7-10(17)15-12(14)16-11/h7-9H,5-6H2,1-4H3,(H2,18,19,20)(H3,14,15,16,17).
What are the key properties of [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid?
[3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid has a molecular weight of 349.32 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-amino-6-oxo-1H-pyrimidin-4-yl)oxy]ethoxy]-2,4-dimethylpentan-3-yl]phosphonic acid is sourced from PubChem (CID 22639941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).