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-hydroxypyridin-1-ium-3-carboxylic acid

C21H28N6O19P3+ — CID 118753820

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-hydroxypyridin-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-hydroxypyridin-1-ium-3-carboxylic acid (PubChem CID 118753820) has the molecular formula C21H28N6O19P3+ and a molecular weight of 761.40 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-hydroxypyridin-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-hydroxypyridin-1-ium-3-carboxylic acid
• PubChem CID: 118753820
• Molecular Formula: C21H28N6O19P3+
• Molecular Weight: 761.40 g/mol
• Exact Mass: 761.06
• 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-hydroxypyridin-1-ium-3-carboxylic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H]([n+]3cc(O)cc(C(=O)O)c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C21H27N6O19P3/c22-17-12-18(24-6-23-17)27(7-25-12)20-16(45-47(34,35)36)14(30)11(44-20)5-42-49(39,40)46-48(37,38)41-4-10-13(29)15(31)19(43-10)26-2-8(21(32)33)1-9(28)3-26/h1-3,6-7,10-11,13-16,19-20,29-31H,4-5H2,(H7-,22,23,24,28,32,33,34,35,36,37,38,39,40)/p+1/t10-,11+,13-,14+,15-,16+,19-,20+/m0/s1
• InChIKey: JUAWEGUJTKVQKJ-CYMISQMKSA-O
• XLogP: -2.59
• TPSA: 379.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.40
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	10
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-hydroxypyridin-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-hydroxypyridin-1-ium-3-carboxylic acid (CID 118753820) 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-hydroxypyridin-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-hydroxypyridin-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-hydroxypyridin-1-ium-3-carboxylic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H]([n+]3cc(O)cc(C(=O)O)c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O.

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-hydroxypyridin-1-ium-3-carboxylic acid?

The InChIKey is JUAWEGUJTKVQKJ-CYMISQMKSA-O. The full InChI is InChI=1S/C21H27N6O19P3/c22-17-12-18(24-6-23-17)27(7-25-12)20-16(45-47(34,35)36)14(30)11(44-20)5-42-49(39,40)46-48(37,38)41-4-10-13(29)15(31)19(43-10)26-2-8(21(32)33)1-9(28)3-26/h1-3,6-7,10-11,13-16,19-20,29-31H,4-5H2,(H7-,22,23,24,28,32,33,34,35,36,37,38,39,40)/p+1/t10-,11+,13-,14+,15-,16+,19-,20+/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-hydroxypyridin-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-hydroxypyridin-1-ium-3-carboxylic acid has a molecular weight of 761.40 g/mol, XLogP of -2.59, 13 rotatable bonds, 10 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-hydroxypyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 118753820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).