1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid

C22H30N6O18P3S+ — CID 118753816

About 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid

1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid (PubChem CID 118753816) has the molecular formula C22H30N6O18P3S+ and a molecular weight of 791.49 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid
• PubChem CID: 118753816
• Molecular Formula: C22H30N6O18P3S+
• Molecular Weight: 791.49 g/mol
• Exact Mass: 791.05
• IUPAC Name: 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid
• SMILES: CSc1cc(C(=O)O)c[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]2O)c1
• InChI: InChI=1S/C22H29N6O18P3S/c1-50-10-2-9(22(32)33)3-27(4-10)20-16(31)14(29)11(43-20)5-41-48(37,38)46-49(39,40)42-6-12-15(30)17(45-47(34,35)36)21(44-12)28-8-26-13-18(23)24-7-25-19(13)28/h2-4,7-8,11-12,14-17,20-21,29-31H,5-6H2,1H3,(H6-,23,24,25,32,33,34,35,36,37,38,39,40)/p+1/t11-,12+,14-,15+,16-,17+,20-,21+/m0/s1
• InChIKey: AYNSCUWESUXILY-OIJYIKTHSA-O
• XLogP: -1.58
• TPSA: 359.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.49
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid?

The IUPAC name of 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid (CID 118753816) is 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid.

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

The canonical SMILES for 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid is CSc1cc(C(=O)O)c[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]2O)c1.

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

The InChIKey is AYNSCUWESUXILY-OIJYIKTHSA-O. The full InChI is InChI=1S/C22H29N6O18P3S/c1-50-10-2-9(22(32)33)3-27(4-10)20-16(31)14(29)11(43-20)5-41-48(37,38)46-49(39,40)42-6-12-15(30)17(45-47(34,35)36)21(44-12)28-8-26-13-18(23)24-7-25-19(13)28/h2-4,7-8,11-12,14-17,20-21,29-31H,5-6H2,1H3,(H6-,23,24,25,32,33,34,35,36,37,38,39,40)/p+1/t11-,12+,14-,15+,16-,17+,20-,21+/m0/s1.

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

1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid has a molecular weight of 791.49 g/mol, XLogP of -1.58, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylsulfanylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 118753816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).