5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid

C12H24N3O17P3 — CID 173248118

About 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid

5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid (PubChem CID 173248118) has the molecular formula C12H24N3O17P3 and a molecular weight of 575.25 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid.

Molecular Properties

• Compound Name: 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
• PubChem CID: 173248118
• Molecular Formula: C12H24N3O17P3
• Molecular Weight: 575.25 g/mol
• Exact Mass: 575.03
• IUPAC Name: 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
• SMILES: NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
• InChI: InChI=1S/C12H15N3O5.3H3O4P/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10;3*1-5(2,3)4/h5,8-10,16-17H,3-4,6,13H2,(H,14,18,19);3*(H3,1,2,3,4)/t8-,9+,10+;;;/m0.../s1
• InChIKey: ZAEMETCJPOCALJ-SDZJWQATSA-N
• XLogP: -5.30
• TPSA: 363.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.25
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid?

The IUPAC name of 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid (CID 173248118) is 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid.

What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid?

The canonical SMILES for 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid is NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.

What is the InChIKey of 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid?

The InChIKey is ZAEMETCJPOCALJ-SDZJWQATSA-N. The full InChI is InChI=1S/C12H15N3O5.3H3O4P/c13-3-1-2-7-5-15(12(19)14-11(7)18)10-4-8(17)9(6-16)20-10;3*1-5(2,3)4/h5,8-10,16-17H,3-4,6,13H2,(H,14,18,19);3*(H3,1,2,3,4)/t8-,9+,10+;;;/m0.../s1.

What are the key properties of 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid?

5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid has a molecular weight of 575.25 g/mol, XLogP of -5.30, 2 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid is sourced from PubChem (CID 173248118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).