[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H17F2N4O13P3 — CID 136506727

About [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136506727) has the molecular formula C12H17F2N4O13P3 and a molecular weight of 556.20 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 136506727
• Molecular Formula: C12H17F2N4O13P3
• Molecular Weight: 556.20 g/mol
• Exact Mass: 556.00
• IUPAC Name: [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]2(C)F)c(=O)[nH]1
• InChI: InChI=1S/C12H17F2N4O13P3/c1-5-16-7-6(8(19)17-5)15-4-18(7)10-11(2,13)9(20)12(14,29-10)3-28-33(24,25)31-34(26,27)30-32(21,22)23/h4,9-10,20H,3H2,1-2H3,(H,24,25)(H,26,27)(H,16,17,19)(H2,21,22,23)/t9-,10+,11+,12+/m0/s1
• InChIKey: ZAYYUQACEACADE-IRCOFANPSA-N
• XLogP: 0.06
• TPSA: 252.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.20
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
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 [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136506727) is [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1nc2c(ncn2[C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]2(C)F)c(=O)[nH]1.

What is the InChIKey of [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZAYYUQACEACADE-IRCOFANPSA-N. The full InChI is InChI=1S/C12H17F2N4O13P3/c1-5-16-7-6(8(19)17-5)15-4-18(7)10-11(2,13)9(20)12(14,29-10)3-28-33(24,25)31-34(26,27)30-32(21,22)23/h4,9-10,20H,3H2,1-2H3,(H,24,25)(H,26,27)(H,16,17,19)(H2,21,22,23)/t9-,10+,11+,12+/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 556.20 g/mol, XLogP of 0.06, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136506727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).