6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid

C9H16N3O9P — CID 174794357

About 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid

6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid (PubChem CID 174794357) has the molecular formula C9H16N3O9P and a molecular weight of 341.21 g/mol. Its IUPAC name is 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid.

Molecular Properties

• Compound Name: 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid
• PubChem CID: 174794357
• Molecular Formula: C9H16N3O9P
• Molecular Weight: 341.21 g/mol
• Exact Mass: 341.06
• IUPAC Name: 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid
• SMILES: NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CC1=O.O=P(O)(O)O
• InChI: InChI=1S/C9H13N3O5.H3O4P/c10-8-5(15)2-12(9(16)11-8)7-1-4(14)6(3-13)17-7;1-5(2,3)4/h4,6-7,13-14H,1-3H2,(H2,10,11,16);(H3,1,2,3,4)/t4-,6+,7+;/m0./s1
• InChIKey: JAAIBDKAMCBPGG-NQHKPBGDSA-N
• XLogP: -3.11
• TPSA: 203.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.21
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid?

The IUPAC name of 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid (CID 174794357) is 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid.

What is the SMILES notation for 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid?

The canonical SMILES for 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid is NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CC1=O.O=P(O)(O)O.

What is the InChIKey of 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid?

The InChIKey is JAAIBDKAMCBPGG-NQHKPBGDSA-N. The full InChI is InChI=1S/C9H13N3O5.H3O4P/c10-8-5(15)2-12(9(16)11-8)7-1-4(14)6(3-13)17-7;1-5(2,3)4/h4,6-7,13-14H,1-3H2,(H2,10,11,16);(H3,1,2,3,4)/t4-,6+,7+;/m0./s1.

What are the key properties of 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid?

6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid has a molecular weight of 341.21 g/mol, XLogP of -3.11, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid is sourced from PubChem (CID 174794357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).