[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

C30H46N10O15P3S+ — CID 136982462

About [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 136982462) has the molecular formula C30H46N10O15P3S+ and a molecular weight of 911.74 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
• PubChem CID: 136982462
• Molecular Formula: C30H46N10O15P3S+
• Molecular Weight: 911.74 g/mol
• Exact Mass: 911.21
• IUPAC Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
• SMILES: CO[C@H]1C(OC2CCCC2)[C@@H](COP(O)(=S)OP(=O)(O)CP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N(C)C)nc43)[C@@H](O)C2O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C30H45N10O15P3S/c1-37(2)30-35-26-19(27(43)36-30)38(3)13-40(26)28-21(42)20(41)16(53-28)9-50-56(44,45)14-57(46,47)55-58(48,59)51-10-17-22(52-15-7-5-6-8-15)23(49-4)29(54-17)39-12-34-18-24(31)32-11-33-25(18)39/h11-13,15-17,20-23,28-29,41-42H,5-10,14H2,1-4H3,(H5-,31,32,33,35,36,43,44,45,46,47,48,59)/p+1/t16-,17-,20?,21+,22?,23+,28-,29-,58?/m1/s1
• InChIKey: LREFXERGAYULIS-FQDGEPMGSA-O
• XLogP: -0.51
• TPSA: 327.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.74
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

The IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 136982462) is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

The canonical SMILES for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is CO[C@H]1C(OC2CCCC2)[C@@H](COP(O)(=S)OP(=O)(O)CP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N(C)C)nc43)[C@@H](O)C2O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

The InChIKey is LREFXERGAYULIS-FQDGEPMGSA-O. The full InChI is InChI=1S/C30H45N10O15P3S/c1-37(2)30-35-26-19(27(43)36-30)38(3)13-40(26)28-21(42)20(41)16(53-28)9-50-56(44,45)14-57(46,47)55-58(48,59)51-10-17-22(52-15-7-5-6-8-15)23(49-4)29(54-17)39-12-34-18-24(31)32-11-33-25(18)39/h11-13,15-17,20-23,28-29,41-42H,5-10,14H2,1-4H3,(H5-,31,32,33,35,36,43,44,45,46,47,48,59)/p+1/t16-,17-,20?,21+,22?,23+,28-,29-,58?/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid?

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 911.74 g/mol, XLogP of -0.51, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-cyclopentyloxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[[[(2R,4S,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 136982462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).