[(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid

C27H36N10O11P2S2 — CID 163666852

About [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid

[(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid (PubChem CID 163666852) has the molecular formula C27H36N10O11P2S2 and a molecular weight of 802.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
• PubChem CID: 163666852
• Molecular Formula: C27H36N10O11P2S2
• Molecular Weight: 802.73 g/mol
• Exact Mass: 802.15
• IUPAC Name: [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
• SMILES: Nc1nc(CNC(=O)CO)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]1OP(O)(=S)OC[C@@H]1CCC(n2cc3c4c(ncnc42)NCCC3)O1
• InChI: InChI=1S/C27H36N10O11P2S2/c28-23-20-26(35-16(34-23)6-30-17(39)8-38)37(12-33-20)27-22(21(40)15(47-27)10-44-49(41,42)51)48-50(43,52)45-9-14-3-4-18(46-14)36-7-13-2-1-5-29-24-19(13)25(36)32-11-31-24/h7,11-12,14-15,18,21-22,27,38,40H,1-6,8-10H2,(H,30,39)(H,43,52)(H2,28,34,35)(H,29,31,32)(H2,41,42,51)/t14-,15+,18?,21+,22+,27+,50?/m0/s1
• InChIKey: IZFBLJSPXLJXNG-WGQQUMDISA-N
• XLogP: 0.42
• TPSA: 285.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.73
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

The IUPAC name of [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid (CID 163666852) is [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

The canonical SMILES for [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid is Nc1nc(CNC(=O)CO)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]1OP(O)(=S)OC[C@@H]1CCC(n2cc3c4c(ncnc42)NCCC3)O1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

The InChIKey is IZFBLJSPXLJXNG-WGQQUMDISA-N. The full InChI is InChI=1S/C27H36N10O11P2S2/c28-23-20-26(35-16(34-23)6-30-17(39)8-38)37(12-33-20)27-22(21(40)15(47-27)10-44-49(41,42)51)48-50(43,52)45-9-14-3-4-18(46-14)36-7-13-2-1-5-29-24-19(13)25(36)32-11-31-24/h7,11-12,14-15,18,21-22,27,38,40H,1-6,8-10H2,(H,30,39)(H,43,52)(H2,28,34,35)(H,29,31,32)(H2,41,42,51)/t14-,15+,18?,21+,22+,27+,50?/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid?

[(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid has a molecular weight of 802.73 g/mol, XLogP of 0.42, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[6-amino-2-[[(2-hydroxyacetyl)amino]methyl]purin-9-yl]-3-hydroxy-4-[hydroxy-[[(2S)-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid is sourced from PubChem (CID 163666852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).