[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C25H43IN7O15P3 — CID 118718977

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118718977) has the molecular formula C25H43IN7O15P3 and a molecular weight of 901.48 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118718977
• Molecular Formula: C25H43IN7O15P3
• Molecular Weight: 901.48 g/mol
• Exact Mass: 901.11
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(CI)NCCCCCCC(=O)NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H43IN7O15P3/c26-13-19(35)28-11-6-2-1-5-9-18(34)27-10-7-3-4-8-12-29-23-20-24(31-15-30-23)33(16-32-20)25-22(37)21(36)17(46-25)14-45-50(41,42)48-51(43,44)47-49(38,39)40/h15-17,21-22,25,36-37H,1-14H2,(H,27,34)(H,28,35)(H,41,42)(H,43,44)(H,29,30,31)(H2,38,39,40)/t17-,21-,22-,25-/m1/s1
• InChIKey: ZJDBXFJMAAXARZ-XEWJDLBKSA-N
• XLogP: 1.38
• TPSA: 323.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.48
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118718977) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(CI)NCCCCCCC(=O)NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZJDBXFJMAAXARZ-XEWJDLBKSA-N. The full InChI is InChI=1S/C25H43IN7O15P3/c26-13-19(35)28-11-6-2-1-5-9-18(34)27-10-7-3-4-8-12-29-23-20-24(31-15-30-23)33(16-32-20)25-22(37)21(36)17(46-25)14-45-50(41,42)48-51(43,44)47-49(38,39)40/h15-17,21-22,25,36-37H,1-14H2,(H,27,34)(H,28,35)(H,41,42)(H,43,44)(H,29,30,31)(H2,38,39,40)/t17-,21-,22-,25-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 901.48 g/mol, XLogP of 1.38, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118718977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).