[(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium

C27H35N8O10P2S2+ — CID 166650065

About [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium

[(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium (PubChem CID 166650065) has the molecular formula C27H35N8O10P2S2+ and a molecular weight of 757.70 g/mol. Its IUPAC name is [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
• PubChem CID: 166650065
• Molecular Formula: C27H35N8O10P2S2+
• Molecular Weight: 757.70 g/mol
• Exact Mass: 757.14
• IUPAC Name: [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
• SMILES: CCCn1cnc2c(ncn2[C@@H]2O[C@H](COP(O)(=S)OC3C[C@H](n4cc5c6c(ncnc64)NCCC5)O[C@@H]3CO[P+](=O)S)[C@@H](O)[C@H]2O)c1=O
• InChI: InChI=1S/C27H34N8O10P2S2/c1-2-6-33-12-32-25-20(26(33)38)31-13-35(25)27-22(37)21(36)17(44-27)10-42-47(40,49)45-15-7-18(43-16(15)9-41-46(39)48)34-8-14-4-3-5-28-23-19(14)24(34)30-11-29-23/h8,11-13,15-18,21-22,27,36-37H,2-7,9-10H2,1H3,(H2-,28,29,30,39,40,48,49)/p+1/t15?,16-,17-,18-,21-,22-,27-,47?/m1/s1
• InChIKey: RVSASIKRCQGZFP-PUYCAWCQSA-O
• XLogP: 1.94
• TPSA: 219.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.70
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?

The IUPAC name of [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium (CID 166650065) is [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium is CCCn1cnc2c(ncn2[C@@H]2O[C@H](COP(O)(=S)OC3C[C@H](n4cc5c6c(ncnc64)NCCC5)O[C@@H]3CO[P+](=O)S)[C@@H](O)[C@H]2O)c1=O.

What is the InChIKey of [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?

The InChIKey is RVSASIKRCQGZFP-PUYCAWCQSA-O. The full InChI is InChI=1S/C27H34N8O10P2S2/c1-2-6-33-12-32-25-20(26(33)38)31-13-35(25)27-22(37)21(36)17(44-27)10-42-47(40,49)45-15-7-18(43-16(15)9-41-46(39)48)34-8-14-4-3-5-28-23-19(14)24(34)30-11-29-23/h8,11-13,15-18,21-22,27,36-37H,2-7,9-10H2,1H3,(H2-,28,29,30,39,40,48,49)/p+1/t15?,16-,17-,18-,21-,22-,27-,47?/m1/s1.

What are the key properties of [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium?

[(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium has a molecular weight of 757.70 g/mol, XLogP of 1.94, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 166650065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).