[[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

C20H26F2N4O11P2 — CID 163960632

About [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

[[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 163960632) has the molecular formula C20H26F2N4O11P2 and a molecular weight of 598.39 g/mol. Its IUPAC name is [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
• PubChem CID: 163960632
• Molecular Formula: C20H26F2N4O11P2
• Molecular Weight: 598.39 g/mol
• Exact Mass: 598.10
• IUPAC Name: [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
• SMILES: CC1CC=Cc2c1c(Cn1c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)C(O)C3O)c1=O)nn2C
• InChI: InChI=1S/C20H26F2N4O11P2/c1-10-4-3-5-12-15(10)11(23-24(12)2)8-26-14(27)6-7-25(19(26)30)18-17(29)16(28)13(37-18)9-36-39(34,35)20(21,22)38(31,32)33/h3,5-7,10,13,16-18,28-29H,4,8-9H2,1-2H3,(H,34,35)(H2,31,32,33)/t10?,13-,16?,17?,18-/m1/s1
• InChIKey: SHCPDKGLEJPGAJ-YXGYCLAFSA-N
• XLogP: -0.14
• TPSA: 215.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.39
LogP ≤ 5	-0.14
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)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (CID 163960632) is [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is CC1CC=Cc2c1c(Cn1c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)C(O)C3O)c1=O)nn2C.

What is the InChIKey of [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The InChIKey is SHCPDKGLEJPGAJ-YXGYCLAFSA-N. The full InChI is InChI=1S/C20H26F2N4O11P2/c1-10-4-3-5-12-15(10)11(23-24(12)2)8-26-14(27)6-7-25(19(26)30)18-17(29)16(28)13(37-18)9-36-39(34,35)20(21,22)38(31,32)33/h3,5-7,10,13,16-18,28-29H,4,8-9H2,1-2H3,(H,34,35)(H2,31,32,33)/t10?,13-,16?,17?,18-/m1/s1.

What are the key properties of [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

[[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 598.39 g/mol, XLogP of -0.14, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5R)-5-[3-[(1,4-dimethyl-4,5-dihydroindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 163960632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).