sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol

C28H37N8NaO13PS+ — CID 162086303

About sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol

sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol (PubChem CID 162086303) has the molecular formula C28H37N8NaO13PS+ and a molecular weight of 779.68 g/mol. Its IUPAC name is sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol.

Molecular Properties

• Compound Name: sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol
• PubChem CID: 162086303
• Molecular Formula: C28H37N8NaO13PS+
• Molecular Weight: 779.68 g/mol
• Exact Mass: 779.18
• IUPAC Name: sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol
• SMILES: CO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COc1c(CO)cnc(C)c1O.[Na+]
• InChI: InChI=1S/C20H26N7O10PS.C8H11NO3.Na/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27;1-5-7(11)8(12-2)6(4-10)3-9-5;/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31);3,10-11H,4H2,1-2H3;/q;;+1/t9?,10-,11-,13-,15?,16+,19-,38?;;/m1../s1
• InChIKey: OJFRKXIERSQWIX-YYWZWBBDSA-N
• XLogP: -4.27
• TPSA: 293.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.68
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol?

The IUPAC name of sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol (CID 162086303) is sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol.

What is the SMILES notation for sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol?

The canonical SMILES for sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol is CO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COc1c(CO)cnc(C)c1O.[Na+].

What is the InChIKey of sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol?

The InChIKey is OJFRKXIERSQWIX-YYWZWBBDSA-N. The full InChI is InChI=1S/C20H26N7O10PS.C8H11NO3.Na/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27;1-5-7(11)8(12-2)6(4-10)3-9-5;/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31);3,10-11H,4H2,1-2H3;/q;;+1/t9?,10-,11-,13-,15?,16+,19-,38?;;/m1../s1.

What are the key properties of sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol?

sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol has a molecular weight of 779.68 g/mol, XLogP of -4.27, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[(2R,3S,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;5-(hydroxymethyl)-4-methoxy-2-methylpyridin-3-ol is sourced from PubChem (CID 162086303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).