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

C21H30N10O16P3S2+ — CID 148726810

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

[(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid (PubChem CID 148726810) has the molecular formula C21H30N10O16P3S2+ and a molecular weight of 835.58 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid
• PubChem CID: 148726810
• Molecular Formula: C21H30N10O16P3S2+
• Molecular Weight: 835.58 g/mol
• Exact Mass: 835.05
• IUPAC Name: [(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid
• SMILES: Cn1c[n+]([C@@H]2O[C@H](CSP(=O)(O)OP(O)(=S)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C21H29N10O16P3S2/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(45-19)3-52-49(40,41)47-50(42,51)46-48(38,39)43-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,51)/p+1/t6-,7-,10+,11?,12?,13+,18-,19-,50?/m1/s1
• InChIKey: OAECHCIVYRBUJK-JSHMVQEESA-O
• XLogP: -3.71
• TPSA: 392.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.58
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of [(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid (CID 148726810) is [(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid.

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

The canonical SMILES for [(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid is Cn1c[n+]([C@@H]2O[C@H](CSP(=O)(O)OP(O)(=S)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3O)C(O)[C@@H]2O)c2nc(N)[nH]c(=O)c21.

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

The InChIKey is OAECHCIVYRBUJK-JSHMVQEESA-O. The full InChI is InChI=1S/C21H29N10O16P3S2/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(45-19)3-52-49(40,41)47-50(42,51)46-48(38,39)43-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,51)/p+1/t6-,7-,10+,11?,12?,13+,18-,19-,50?/m1/s1.

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

[(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid has a molecular weight of 835.58 g/mol, XLogP of -3.71, 12 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphinothioyl]oxyphosphinic acid is sourced from PubChem (CID 148726810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).