[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

C15H22BrN5O14P2 — CID 171905851

About [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 171905851) has the molecular formula C15H22BrN5O14P2 and a molecular weight of 638.21 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 171905851
• Molecular Formula: C15H22BrN5O14P2
• Molecular Weight: 638.21 g/mol
• Exact Mass: 636.98
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H22BrN5O14P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(24)7(22)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(23)10(25)14(26)34-5/h3-5,7-10,13-14,22-26H,1-2H2,(H,27,28)(H,29,30)(H2,17,18,19)/t4-,5+,7-,8-,9-,10+,13-,14-/m1/s1
• InChIKey: DPZGAPGUTMHLAW-ZDKNNBILSA-N
• XLogP: -2.52
• TPSA: 291.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.21
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 171905851) is [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is DPZGAPGUTMHLAW-ZDKNNBILSA-N. The full InChI is InChI=1S/C15H22BrN5O14P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(24)7(22)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(23)10(25)14(26)34-5/h3-5,7-10,13-14,22-26H,1-2H2,(H,27,28)(H,29,30)(H2,17,18,19)/t4-,5+,7-,8-,9-,10+,13-,14-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 638.21 g/mol, XLogP of -2.52, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 171905851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).