[[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H21N4O11P3S — CID 10143375

About [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10143375) has the molecular formula C13H21N4O11P3S and a molecular weight of 534.32 g/mol. Its IUPAC name is [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 10143375
• Molecular Formula: C13H21N4O11P3S
• Molecular Weight: 534.32 g/mol
• Exact Mass: 534.01
• IUPAC Name: [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)c1cn([C@H]2CS[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C13H21N4O11P3S/c1-7(2)8-3-17(13-11(8)12(14)15-6-16-13)9-5-32-10(26-9)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-7,9-10H,4-5H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,16)(H2,18,19,20)/t9-,10+/m1/s1
• InChIKey: DFADHDALZZBICH-ZJUUUORDSA-N
• XLogP: 2.07
• TPSA: 225.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.32
LogP ≤ 5	2.07
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 [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10143375) is [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)c1cn([C@H]2CS[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.

What is the InChIKey of [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is DFADHDALZZBICH-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21N4O11P3S/c1-7(2)8-3-17(13-11(8)12(14)15-6-16-13)9-5-32-10(26-9)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-7,9-10H,4-5H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,16)(H2,18,19,20)/t9-,10+/m1/s1.

What are the key properties of [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 534.32 g/mol, XLogP of 2.07, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10143375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).