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]-4-butylpyridin-1-ium-3-carboxylate

C25H35N6O18P3 — CID 52945938

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]-4-butylpyridin-1-ium-3-carboxylate

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]-4-butylpyridin-1-ium-3-carboxylate (PubChem CID 52945938) has the molecular formula C25H35N6O18P3 and a molecular weight of 800.50 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]-4-butylpyridin-1-ium-3-carboxylate.

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]-4-butylpyridin-1-ium-3-carboxylate
• PubChem CID: 52945938
• Molecular Formula: C25H35N6O18P3
• Molecular Weight: 800.50 g/mol
• Exact Mass: 800.12
• 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]-4-butylpyridin-1-ium-3-carboxylate
• SMILES: CCCCc1cc[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)cc1C(=O)[O-]
• InChI: InChI=1S/C25H35N6O18P3/c1-2-3-4-12-5-6-30(7-13(12)25(35)36)23-19(34)17(32)14(46-23)8-44-51(40,41)49-52(42,43)45-9-15-18(33)20(48-50(37,38)39)24(47-15)31-11-29-16-21(26)27-10-28-22(16)31/h5-7,10-11,14-15,17-20,23-24,32-34H,2-4,8-9H2,1H3,(H6-,26,27,28,35,36,37,38,39,40,41,42,43)/t14-,15+,17-,18+,19-,20+,23-,24+/m0/s1
• InChIKey: IBUWVEQEJDABDG-FYFKUGMZSA-N
• XLogP: -2.29
• TPSA: 361.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.50
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	8
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]-4-butylpyridin-1-ium-3-carboxylate?

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]-4-butylpyridin-1-ium-3-carboxylate (CID 52945938) 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]-4-butylpyridin-1-ium-3-carboxylate.

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]-4-butylpyridin-1-ium-3-carboxylate?

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]-4-butylpyridin-1-ium-3-carboxylate is CCCCc1cc[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)cc1C(=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]-4-butylpyridin-1-ium-3-carboxylate?

The InChIKey is IBUWVEQEJDABDG-FYFKUGMZSA-N. The full InChI is InChI=1S/C25H35N6O18P3/c1-2-3-4-12-5-6-30(7-13(12)25(35)36)23-19(34)17(32)14(46-23)8-44-51(40,41)49-52(42,43)45-9-15-18(33)20(48-50(37,38)39)24(47-15)31-11-29-16-21(26)27-10-28-22(16)31/h5-7,10-11,14-15,17-20,23-24,32-34H,2-4,8-9H2,1H3,(H6-,26,27,28,35,36,37,38,39,40,41,42,43)/t14-,15+,17-,18+,19-,20+,23-,24+/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]-4-butylpyridin-1-ium-3-carboxylate?

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]-4-butylpyridin-1-ium-3-carboxylate has a molecular weight of 800.50 g/mol, XLogP of -2.29, 16 rotatable bonds, 8 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]-4-butylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 52945938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).