[[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H24N4O11P2 — CID 154007270

About [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 154007270) has the molecular formula C19H24N4O11P2 and a molecular weight of 546.37 g/mol. Its IUPAC name is [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 154007270
• Molecular Formula: C19H24N4O11P2
• Molecular Weight: 546.37 g/mol
• Exact Mass: 546.09
• IUPAC Name: [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: Cn1nc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)C3O)c2=O)c2ccccc21
• InChI: InChI=1S/C19H24N4O11P2/c1-21-13-5-3-2-4-11(13)12(20-21)8-23-15(24)6-7-22(19(23)27)18-17(26)16(25)14(34-18)9-33-36(31,32)10-35(28,29)30/h2-7,14,16-18,25-26H,8-10H2,1H3,(H,31,32)(H2,28,29,30)/t14-,16?,17?,18-/m1/s1
• InChIKey: BGAVGEXUAMWYKY-AGERRDQYSA-N
• XLogP: -1.10
• TPSA: 215.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 154007270) is [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Cn1nc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)C3O)c2=O)c2ccccc21.

What is the InChIKey of [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is BGAVGEXUAMWYKY-AGERRDQYSA-N. The full InChI is InChI=1S/C19H24N4O11P2/c1-21-13-5-3-2-4-11(13)12(20-21)8-23-15(24)6-7-22(19(23)27)18-17(26)16(25)14(34-18)9-33-36(31,32)10-35(28,29)30/h2-7,14,16-18,25-26H,8-10H2,1H3,(H,31,32)(H2,28,29,30)/t14-,16?,17?,18-/m1/s1.

What are the key properties of [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 546.37 g/mol, XLogP of -1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 154007270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).