(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate

C21H28N7O16P3S — CID 3080717

About (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate

(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate (PubChem CID 3080717) has the molecular formula C21H28N7O16P3S and a molecular weight of 759.48 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
• PubChem CID: 3080717
• Molecular Formula: C21H28N7O16P3S
• Molecular Weight: 759.48 g/mol
• Exact Mass: 759.05
• IUPAC Name: (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
• SMILES: NC(=S)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2[O-])c1
• InChI: InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-30H,5-6H2,(H2,23,48)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: NYRJSROCIMIKPS-NNYOXOHSSA-N
• XLogP: -3.00
• TPSA: 350.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.48
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate?

The IUPAC name of (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate (CID 3080717) is (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate.

What is the SMILES notation for (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate?

The canonical SMILES for (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate is NC(=S)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2[O-])c1.

What is the InChIKey of (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate?

The InChIKey is NYRJSROCIMIKPS-NNYOXOHSSA-N. The full InChI is InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-30H,5-6H2,(H2,23,48)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate?

(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate has a molecular weight of 759.48 g/mol, XLogP of -3.00, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamothioylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate is sourced from PubChem (CID 3080717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).