2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid

C11H17N3O7S — CID 102391555

About 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid

2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid (PubChem CID 102391555) has the molecular formula C11H17N3O7S and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid
• PubChem CID: 102391555
• Molecular Formula: C11H17N3O7S
• Molecular Weight: 335.34 g/mol
• Exact Mass: 335.08
• IUPAC Name: 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid
• SMILES: [H]/N=c1\ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1CCS(=O)(=O)O
• InChI: InChI=1S/C11H17N3O7S/c12-9-1-2-14(10-5-7(16)8(6-15)21-10)11(17)13(9)3-4-22(18,19)20/h1-2,7-8,10,12,15-16H,3-6H2,(H,18,19,20)/b12-9+/t7-,8+,10+/m0/s1
• InChIKey: MDKYVMYXPDQEDI-QKDLMVMFSA-N
• XLogP: -2.34
• TPSA: 154.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.34
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid?

The IUPAC name of 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid (CID 102391555) is 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid?

The canonical SMILES for 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid is [H]/N=c1\ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1CCS(=O)(=O)O.

What is the InChIKey of 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid?

The InChIKey is MDKYVMYXPDQEDI-QKDLMVMFSA-N. The full InChI is InChI=1S/C11H17N3O7S/c12-9-1-2-14(10-5-7(16)8(6-15)21-10)11(17)13(9)3-4-22(18,19)20/h1-2,7-8,10,12,15-16H,3-6H2,(H,18,19,20)/b12-9+/t7-,8+,10+/m0/s1.

What are the key properties of 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid?

2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid has a molecular weight of 335.34 g/mol, XLogP of -2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 102391555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).