methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate

C10H14N3O3PS — CID 172513771

IUPACmethyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate
SMILESCOC(=O)CN(PC)c1nc(SC)ncc1C=O
InChIInChI=1S/C10H14N3O3PS/c1-16-8(15)5-13(17-2)9-7(6-14)4-11-10(12-9)18-3/h4,6,17H,5H2,1-3H3
InChIKeyZSJKHFJGDGVMAY-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.21
Rot. Bonds6

About methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate

methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate (PubChem CID 172513771) has the molecular formula C10H14N3O3PS and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate
PubChem CID172513771
Molecular FormulaC10H14N3O3PS
Molecular Weight287.28 g/mol
Exact Mass287.05
IUPAC Namemethyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate
SMILESCOC(=O)CN(PC)c1nc(SC)ncc1C=O
InChIInChI=1S/C10H14N3O3PS/c1-16-8(15)5-13(17-2)9-7(6-14)4-11-10(12-9)18-3/h4,6,17H,5H2,1-3H3
InChIKeyZSJKHFJGDGVMAY-UHFFFAOYSA-N
XLogP1.21
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate?
The IUPAC name of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate (CID 172513771) is methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate.
What is the SMILES notation for methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate?
The canonical SMILES for methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate is COC(=O)CN(PC)c1nc(SC)ncc1C=O.
What is the InChIKey of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate?
The InChIKey is ZSJKHFJGDGVMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3O3PS/c1-16-8(15)5-13(17-2)9-7(6-14)4-11-10(12-9)18-3/h4,6,17H,5H2,1-3H3.
What are the key properties of methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate?
methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate has a molecular weight of 287.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate is sourced from PubChem (CID 172513771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).