[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H21N6O10P3 — CID 166711719

About [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 166711719) has the molecular formula C12H21N6O10P3 and a molecular weight of 502.25 g/mol. Its IUPAC name is [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 166711719
• Molecular Formula: C12H21N6O10P3
• Molecular Weight: 502.25 g/mol
• Exact Mass: 502.05
• IUPAC Name: [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC1C[C@H](Cn2cnc3c(N)ncnc32)N[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C12H21N6O10P3/c1-7-2-8(3-18-6-16-10-11(13)14-5-15-12(10)18)17-9(7)4-26-30(22,23)28-31(24,25)27-29(19,20)21/h5-9,17H,2-4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7?,8-,9-/m1/s1
• InChIKey: PJVZDXRDLXXXPD-CFCGPWAMSA-N
• XLogP: 0.12
• TPSA: 241.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.25
LogP ≤ 5	0.12
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,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 166711719) is [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1C[C@H](Cn2cnc3c(N)ncnc32)N[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is PJVZDXRDLXXXPD-CFCGPWAMSA-N. The full InChI is InChI=1S/C12H21N6O10P3/c1-7-2-8(3-18-6-16-10-11(13)14-5-15-12(10)18)17-9(7)4-26-30(22,23)28-31(24,25)27-29(19,20)21/h5-9,17H,2-4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7?,8-,9-/m1/s1.

What are the key properties of [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 502.25 g/mol, XLogP of 0.12, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 166711719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).