6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid

C5H16N3O13P3 — CID 173262300

IUPAC6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid
SMILESCc1cnc(=O)[nH]c1N.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H7N3O.3H3O4P/c1-3-2-7-5(9)8-4(3)6;3*1-5(2,3)4/h2H,1H3,(H3,6,7,8,9);3*(H3,1,2,3,4)
InChIKeyKPYUTBGWRIIBDO-UHFFFAOYSA-N
MW419.11 g/mol
LogP-3.13
Rot. Bonds

About 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid

6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid (PubChem CID 173262300) has the molecular formula C5H16N3O13P3 and a molecular weight of 419.11 g/mol. Its IUPAC name is 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid.

Molecular Properties

Compound Name6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid
PubChem CID173262300
Molecular FormulaC5H16N3O13P3
Molecular Weight419.11 g/mol
Exact Mass418.99
IUPAC Name6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid
SMILESCc1cnc(=O)[nH]c1N.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H7N3O.3H3O4P/c1-3-2-7-5(9)8-4(3)6;3*1-5(2,3)4/h2H,1H3,(H3,6,7,8,9);3*(H3,1,2,3,4)
InChIKeyKPYUTBGWRIIBDO-UHFFFAOYSA-N
XLogP-3.13
TPSA305.05 Ų
H-Bond Donors11
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.11
LogP ≤ 5-3.13
H-Bond Donors ≤ 511
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 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid?
The IUPAC name of 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid (CID 173262300) is 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid.
What is the SMILES notation for 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid?
The canonical SMILES for 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid is Cc1cnc(=O)[nH]c1N.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid?
The InChIKey is KPYUTBGWRIIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O.3H3O4P/c1-3-2-7-5(9)8-4(3)6;3*1-5(2,3)4/h2H,1H3,(H3,6,7,8,9);3*(H3,1,2,3,4).
What are the key properties of 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid?
6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid has a molecular weight of 419.11 g/mol, XLogP of -3.13, 0 rotatable bonds, 11 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-1H-pyrimidin-2-one;phosphoric acid is sourced from PubChem (CID 173262300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).