2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C24H38N3O16PS2 — CID 91197361

About 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91197361) has the molecular formula C24H38N3O16PS2 and a molecular weight of 719.68 g/mol. Its IUPAC name is 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 91197361
• Molecular Formula: C24H38N3O16PS2
• Molecular Weight: 719.68 g/mol
• Exact Mass: 719.14
• IUPAC Name: 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCSSCC(=O)CC1C(O)CC(OP(=O)(O)OCCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C24H38N3O16PS2/c1-2-45-46-10-11(29)7-12-13(30)8-24(22(35)36,42-20(12)17(32)14(31)9-28)43-44(38,39)40-6-4-15-18(33)19(34)21(41-15)27-5-3-16(25)26-23(27)37/h3,5,12-15,17-21,28,30-34H,2,4,6-10H2,1H3,(H,35,36)(H,38,39)(H2,25,26,37)/t12?,13?,14-,15?,17-,18?,19?,20?,21?,24?/m1/s1
• InChIKey: PRDGBXDMZNJRLS-GSULWDKXSA-N
• XLogP: -2.41
• TPSA: 310.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.68
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91197361) is 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCSSCC(=O)CC1C(O)CC(OP(=O)(O)OCCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is PRDGBXDMZNJRLS-GSULWDKXSA-N. The full InChI is InChI=1S/C24H38N3O16PS2/c1-2-45-46-10-11(29)7-12-13(30)8-24(22(35)36,42-20(12)17(32)14(31)9-28)43-44(38,39)40-6-4-15-18(33)19(34)21(41-15)27-5-3-16(25)26-23(27)37/h3,5,12-15,17-21,28,30-34H,2,4,6-10H2,1H3,(H,35,36)(H,38,39)(H2,25,26,37)/t12?,13?,14-,15?,17-,18?,19?,20?,21?,24?/m1/s1.

What are the key properties of 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 719.68 g/mol, XLogP of -2.41, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]oxy-5-[3-(ethyldisulfanyl)-2-oxopropyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91197361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).