2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid

C12H17N2O10P — CID 10407385

About 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid

2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid (PubChem CID 10407385) has the molecular formula C12H17N2O10P and a molecular weight of 380.25 g/mol. Its IUPAC name is 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
• PubChem CID: 10407385
• Molecular Formula: C12H17N2O10P
• Molecular Weight: 380.25 g/mol
• Exact Mass: 380.06
• IUPAC Name: 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCC(=O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N2O10P/c1-6-3-14(12(19)13-11(6)18)9-2-7(15)8(24-9)4-22-25(20,21)23-5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,20,21)(H,13,18,19)/t7-,8+,9+/m0/s1
• InChIKey: MBQOBGFNOSRHOJ-DJLDLDEBSA-N
• XLogP: -1.29
• TPSA: 177.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.25
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid?

The IUPAC name of 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid (CID 10407385) is 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid.

What is the SMILES notation for 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid?

The canonical SMILES for 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCC(=O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid?

The InChIKey is MBQOBGFNOSRHOJ-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H17N2O10P/c1-6-3-14(12(19)13-11(6)18)9-2-7(15)8(24-9)4-22-25(20,21)23-5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,20,21)(H,13,18,19)/t7-,8+,9+/m0/s1.

What are the key properties of 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid?

2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid has a molecular weight of 380.25 g/mol, XLogP of -1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyacetic acid is sourced from PubChem (CID 10407385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).