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

C18H29IN6O11P2 — CID 90680269

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 90680269) has the molecular formula C18H29IN6O11P2 and a molecular weight of 694.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 90680269
• Molecular Formula: C18H29IN6O11P2
• Molecular Weight: 694.31 g/mol
• Exact Mass: 694.04
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=C(CI)NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H29IN6O11P2/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(35-18)8-34-38(32,33)36-37(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,32,33)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1
• InChIKey: IDYUNDJQCMYWNH-XKLVTHTNSA-N
• XLogP: 0.20
• TPSA: 247.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.31
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 90680269) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate.

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

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

The InChIKey is IDYUNDJQCMYWNH-XKLVTHTNSA-N. The full InChI is InChI=1S/C18H29IN6O11P2/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(35-18)8-34-38(32,33)36-37(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,32,33)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1.

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 694.31 g/mol, XLogP of 0.20, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 90680269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).