[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate

C11H18N5O13P3S — CID 137169158

About [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 137169158) has the molecular formula C11H18N5O13P3S and a molecular weight of 553.28 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 137169158
• Molecular Formula: C11H18N5O13P3S
• Molecular Weight: 553.28 g/mol
• Exact Mass: 552.98
• IUPAC Name: [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Cn1c[n+]([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C11H18N5O13P3S/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(27-10)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,33)/t4-,6-,7-,10-,32?/m1/s1
• InChIKey: OTIKKVINVWNBOQ-NRSRKINISA-N
• XLogP: -3.42
• TPSA: 275.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.28
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 137169158) is [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate is Cn1c[n+]([C@@H]2O[C@H](COP(O)(=S)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is OTIKKVINVWNBOQ-NRSRKINISA-N. The full InChI is InChI=1S/C11H18N5O13P3S/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(27-10)2-26-32(25,33)29-31(23,24)28-30(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,33)/t4-,6-,7-,10-,32?/m1/s1.

What are the key properties of [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate?

[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 553.28 g/mol, XLogP of -3.42, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 137169158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).