[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H25N6O12P3 — CID 90218311

About [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90218311) has the molecular formula C14H25N6O12P3 and a molecular weight of 562.31 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 90218311
• Molecular Formula: C14H25N6O12P3
• Molecular Weight: 562.31 g/mol
• Exact Mass: 562.07
• IUPAC Name: [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NCCCCNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C14H25N6O12P3/c15-3-1-2-4-16-13-12-14(18-7-17-13)20(8-19-12)11-5-9(21)10(30-11)6-29-34(25,26)32-35(27,28)31-33(22,23)24/h7-11,21H,1-6,15H2,(H,25,26)(H,27,28)(H,16,17,18)(H2,22,23,24)/t9-,10+,11+/m0/s1
• InChIKey: AODPURGYCVONKZ-HBNTYKKESA-N
• XLogP: -0.03
• TPSA: 270.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.31
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90218311) is [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCCCNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is AODPURGYCVONKZ-HBNTYKKESA-N. The full InChI is InChI=1S/C14H25N6O12P3/c15-3-1-2-4-16-13-12-14(18-7-17-13)20(8-19-12)11-5-9(21)10(30-11)6-29-34(25,26)32-35(27,28)31-33(22,23)24/h7-11,21H,1-6,15H2,(H,25,26)(H,27,28)(H,16,17,18)(H2,22,23,24)/t9-,10+,11+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 562.31 g/mol, XLogP of -0.03, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90218311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).