[[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C27H29ClN7O14P2- — CID 54583971

About [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 54583971) has the molecular formula C27H29ClN7O14P2- and a molecular weight of 772.96 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 54583971
• Molecular Formula: C27H29ClN7O14P2-
• Molecular Weight: 772.96 g/mol
• Exact Mass: 772.09
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4c(-c5ccc(Cl)cc5)nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C27H30ClN7O14P2/c28-14-5-3-12(4-6-14)24-33-17-22(29)31-11-32-25(17)35(24)27-21(39)19(37)16(48-27)10-46-51(43,44)49-50(41,42)45-9-15-18(36)20(38)26(47-15)34-7-1-2-13(8-34)23(30)40/h1-8,11,15-16,18-21,26-27,36-39H,9-10H2,(H5-,29,30,31,32,40,41,42,43,44)/p-1/t15-,16-,18-,19-,20-,21-,26-,27-/m1/s1
• InChIKey: CVPSCMQKXDIEIC-UVRDFTAXSA-M
• XLogP: -1.96
• TPSA: 323.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.96
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 54583971) is [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4c(-c5ccc(Cl)cc5)nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is CVPSCMQKXDIEIC-UVRDFTAXSA-M. The full InChI is InChI=1S/C27H30ClN7O14P2/c28-14-5-3-12(4-6-14)24-33-17-22(29)31-11-32-25(17)35(24)27-21(39)19(37)16(48-27)10-46-51(43,44)49-50(41,42)45-9-15-18(36)20(38)26(47-15)34-7-1-2-13(8-34)23(30)40/h1-8,11,15-16,18-21,26-27,36-39H,9-10H2,(H5-,29,30,31,32,40,41,42,43,44)/p-1/t15-,16-,18-,19-,20-,21-,26-,27-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 772.96 g/mol, XLogP of -1.96, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-amino-8-(4-chlorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 54583971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).