[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C26H39N9O18P4S — CID 10147740

About [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 10147740) has the molecular formula C26H39N9O18P4S and a molecular weight of 921.61 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 10147740
• Molecular Formula: C26H39N9O18P4S
• Molecular Weight: 921.61 g/mol
• Exact Mass: 921.11
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(CCCCCCS)ncnc43)[C@H](O)[C@@H]2O)O1
• InChI: InChI=1S/C26H39N9O18P4S/c27-23-20-25(31-11-29-23)34(12-33-20)18-7-15(36)16(49-18)8-47-54(39,40)51-56(43,44)53-57(45,46)52-55(41,42)48-9-17-21(37)22(38)26(50-17)35-13-32-19-14(28-10-30-24(19)35)5-3-1-2-4-6-58/h10-13,15-18,21-22,26,36-38,58H,1-9H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,27,29,31)/t15-,16+,17+,18+,21+,22+,26+/m0/s1
• InChIKey: DIXMIRVCENQMSS-INTXEXFWSA-N
• XLogP: 1.03
• TPSA: 387.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.61
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 10147740) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(CCCCCCS)ncnc43)[C@H](O)[C@@H]2O)O1.

What is the InChIKey of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is DIXMIRVCENQMSS-INTXEXFWSA-N. The full InChI is InChI=1S/C26H39N9O18P4S/c27-23-20-25(31-11-29-23)34(12-33-20)18-7-15(36)16(49-18)8-47-54(39,40)51-56(43,44)53-57(45,46)52-55(41,42)48-9-17-21(37)22(38)26(50-17)35-13-32-19-14(28-10-30-24(19)35)5-3-1-2-4-6-58/h10-13,15-18,21-22,26,36-38,58H,1-9H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,27,29,31)/t15-,16+,17+,18+,21+,22+,26+/m0/s1.

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

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 921.61 g/mol, XLogP of 1.03, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(6-sulfanylhexyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 10147740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).