(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate

C6H11N3O7P2 — CID 217

IUPAC(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate
SMILESCc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1
InChIInChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)
InChIKeyAGQJQCFEPUVXNK-UHFFFAOYSA-N
MW299.12 g/mol
LogP0.09
Rot. Bonds5

About (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate

(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate (PubChem CID 217) has the molecular formula C6H11N3O7P2 and a molecular weight of 299.12 g/mol. Its IUPAC name is (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate
PubChem CID217
Molecular FormulaC6H11N3O7P2
Molecular Weight299.12 g/mol
Exact Mass299.01
IUPAC Name(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate
SMILESCc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1
InChIInChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)
InChIKeyAGQJQCFEPUVXNK-UHFFFAOYSA-N
XLogP0.09
TPSA165.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 phosphono hydrogen phosphate?
The IUPAC name of (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate (CID 217) is (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate.
What is the SMILES notation for (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate?
The canonical SMILES for (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate is Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.
What is the InChIKey of (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate?
The InChIKey is AGQJQCFEPUVXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12).
What are the key properties of (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate?
(4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate has a molecular weight of 299.12 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpyrimidin-5-yl)methyl phosphono hydrogen phosphate is sourced from PubChem (CID 217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).