6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid

C5H16N3O14P3 — CID 175506066

IUPAC6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid
SMILESNc1[nH]c(=O)ncc1CO.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H7N3O2.3H3O4P/c6-4-3(2-9)1-7-5(10)8-4;3*1-5(2,3)4/h1,9H,2H2,(H3,6,7,8,10);3*(H3,1,2,3,4)
InChIKeyPSOYTCDKZCYBMJ-UHFFFAOYSA-N
MW435.11 g/mol
LogP-3.94
Rot. Bonds1

About 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid

6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid (PubChem CID 175506066) has the molecular formula C5H16N3O14P3 and a molecular weight of 435.11 g/mol. Its IUPAC name is 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid.

Molecular Properties

Compound Name6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid
PubChem CID175506066
Molecular FormulaC5H16N3O14P3
Molecular Weight435.11 g/mol
Exact Mass434.98
IUPAC Name6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid
SMILESNc1[nH]c(=O)ncc1CO.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H7N3O2.3H3O4P/c6-4-3(2-9)1-7-5(10)8-4;3*1-5(2,3)4/h1,9H,2H2,(H3,6,7,8,10);3*(H3,1,2,3,4)
InChIKeyPSOYTCDKZCYBMJ-UHFFFAOYSA-N
XLogP-3.94
TPSA325.28 Ų
H-Bond Donors12
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.11
LogP ≤ 5-3.94
H-Bond Donors ≤ 512
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 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid?
The IUPAC name of 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid (CID 175506066) is 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid.
What is the SMILES notation for 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid?
The canonical SMILES for 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid is Nc1[nH]c(=O)ncc1CO.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid?
The InChIKey is PSOYTCDKZCYBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2.3H3O4P/c6-4-3(2-9)1-7-5(10)8-4;3*1-5(2,3)4/h1,9H,2H2,(H3,6,7,8,10);3*(H3,1,2,3,4).
What are the key properties of 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid?
6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid has a molecular weight of 435.11 g/mol, XLogP of -3.94, 1 rotatable bonds, 12 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one;phosphoric acid is sourced from PubChem (CID 175506066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).