(4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid

C6H11N3O6P2 — CID 86589662

IUPAC(4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid
SMILESCc1ncc(CP(=O)(O)OP(=O)(O)O)c(N)n1
InChIInChI=1S/C6H11N3O6P2/c1-4-8-2-5(6(7)9-4)3-16(10,11)15-17(12,13)14/h2H,3H2,1H3,(H,10,11)(H2,7,8,9)(H2,12,13,14)
InChIKeyZNWPOBXVOKXYOW-UHFFFAOYSA-N
MW283.12 g/mol
LogP0.16
Rot. Bonds4

About (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid

(4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid (PubChem CID 86589662) has the molecular formula C6H11N3O6P2 and a molecular weight of 283.12 g/mol. Its IUPAC name is (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid.

Molecular Properties

Compound Name(4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid
PubChem CID86589662
Molecular FormulaC6H11N3O6P2
Molecular Weight283.12 g/mol
Exact Mass283.01
IUPAC Name(4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid
SMILESCc1ncc(CP(=O)(O)OP(=O)(O)O)c(N)n1
InChIInChI=1S/C6H11N3O6P2/c1-4-8-2-5(6(7)9-4)3-16(10,11)15-17(12,13)14/h2H,3H2,1H3,(H,10,11)(H2,7,8,9)(H2,12,13,14)
InChIKeyZNWPOBXVOKXYOW-UHFFFAOYSA-N
XLogP0.16
TPSA155.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid?
The IUPAC name of (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid (CID 86589662) is (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid.
What is the SMILES notation for (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid?
The canonical SMILES for (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid is Cc1ncc(CP(=O)(O)OP(=O)(O)O)c(N)n1.
What is the InChIKey of (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid?
The InChIKey is ZNWPOBXVOKXYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O6P2/c1-4-8-2-5(6(7)9-4)3-16(10,11)15-17(12,13)14/h2H,3H2,1H3,(H,10,11)(H2,7,8,9)(H2,12,13,14).
What are the key properties of (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid?
(4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid has a molecular weight of 283.12 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpyrimidin-5-yl)methyl-phosphonooxyphosphinic acid is sourced from PubChem (CID 86589662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).