[[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C23H33F2N4O12P — CID 126549457

About [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 126549457) has the molecular formula C23H33F2N4O12P and a molecular weight of 626.50 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 126549457
• Molecular Formula: C23H33F2N4O12P
• Molecular Weight: 626.50 g/mol
• Exact Mass: 626.18
• IUPAC Name: [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: Cc1nc(C)c2ncn([C@@H]3O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]3(C)F)c2n1
• InChI: InChI=1S/C23H33F2N4O12P/c1-12(2)39-20(31)34-10-37-42(33,38-11-35-21(32)40-13(3)4)36-8-23(25)18(30)22(7,24)19(41-23)29-9-26-16-14(5)27-15(6)28-17(16)29/h9,12-13,18-19,30H,8,10-11H2,1-7H3/t18-,19+,22+,23+/m0/s1
• InChIKey: AVIZPAOSXDUZGH-TWRVUUBYSA-N
• XLogP: 3.92
• TPSA: 188.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 126549457) is [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is Cc1nc(C)c2ncn([C@@H]3O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]3(C)F)c2n1.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is AVIZPAOSXDUZGH-TWRVUUBYSA-N. The full InChI is InChI=1S/C23H33F2N4O12P/c1-12(2)39-20(31)34-10-37-42(33,38-11-35-21(32)40-13(3)4)36-8-23(25)18(30)22(7,24)19(41-23)29-9-26-16-14(5)27-15(6)28-17(16)29/h9,12-13,18-19,30H,8,10-11H2,1-7H3/t18-,19+,22+,23+/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 626.50 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 126549457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).