[[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

C11H17F2N3O11P3S- — CID 15955861

About [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

[[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 15955861) has the molecular formula C11H17F2N3O11P3S- and a molecular weight of 530.25 g/mol. Its IUPAC name is [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
• PubChem CID: 15955861
• Molecular Formula: C11H17F2N3O11P3S-
• Molecular Weight: 530.25 g/mol
• Exact Mass: 529.98
• IUPAC Name: [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
• SMILES: Cc1cn([C@H]2C[C@H](N)[C@@H](COP([O-])(=S)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H18F2N3O11P3S/c1-5-3-16(10(18)15-9(5)17)8-2-6(14)7(26-8)4-25-30(24,31)27-29(22,23)11(12,13)28(19,20)21/h3,6-8H,2,4,14H2,1H3,(H,22,23)(H,24,31)(H,15,17,18)(H2,19,20,21)/p-1/t6-,7+,8+,30?/m0/s1
• InChIKey: JFNSTHZTRJBYRK-YQYWLEPDSA-M
• XLogP: -1.01
• TPSA: 226.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.25
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (CID 15955861) is [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is Cc1cn([C@H]2C[C@H](N)[C@@H](COP([O-])(=S)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The InChIKey is JFNSTHZTRJBYRK-YQYWLEPDSA-M. The full InChI is InChI=1S/C11H18F2N3O11P3S/c1-5-3-16(10(18)15-9(5)17)8-2-6(14)7(26-8)4-25-30(24,31)27-29(22,23)11(12,13)28(19,20)21/h3,6-8H,2,4,14H2,1H3,(H,22,23)(H,24,31)(H,15,17,18)(H2,19,20,21)/p-1/t6-,7+,8+,30?/m0/s1.

What are the key properties of [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

[[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 530.25 g/mol, XLogP of -1.01, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 15955861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).