4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one

C11H20N3O5P — CID 20652005

IUPAC4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
SMILESCCC(Cn1ccc(N)nc1=O)OCP(=O)(OC)OC
InChIInChI=1S/C11H20N3O5P/c1-4-9(19-8-20(16,17-2)18-3)7-14-6-5-10(12)13-11(14)15/h5-6,9H,4,7-8H2,1-3H3,(H2,12,13,15)
InChIKeyKNIVBCBBJQLZFI-UHFFFAOYSA-N
MW305.27 g/mol
LogP1.06
Rot. Bonds8

About 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one

4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one (PubChem CID 20652005) has the molecular formula C11H20N3O5P and a molecular weight of 305.27 g/mol. Its IUPAC name is 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
PubChem CID20652005
Molecular FormulaC11H20N3O5P
Molecular Weight305.27 g/mol
Exact Mass305.11
IUPAC Name4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
SMILESCCC(Cn1ccc(N)nc1=O)OCP(=O)(OC)OC
InChIInChI=1S/C11H20N3O5P/c1-4-9(19-8-20(16,17-2)18-3)7-14-6-5-10(12)13-11(14)15/h5-6,9H,4,7-8H2,1-3H3,(H2,12,13,15)
InChIKeyKNIVBCBBJQLZFI-UHFFFAOYSA-N
XLogP1.06
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one (CID 20652005) is 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one is CCC(Cn1ccc(N)nc1=O)OCP(=O)(OC)OC.
What is the InChIKey of 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one?
The InChIKey is KNIVBCBBJQLZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N3O5P/c1-4-9(19-8-20(16,17-2)18-3)7-14-6-5-10(12)13-11(14)15/h5-6,9H,4,7-8H2,1-3H3,(H2,12,13,15).
What are the key properties of 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one?
4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one has a molecular weight of 305.27 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one is sourced from PubChem (CID 20652005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).