(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid

C30H48N7O15P — CID 46899929

About (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 46899929) has the molecular formula C30H48N7O15P and a molecular weight of 777.72 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 46899929
• Molecular Formula: C30H48N7O15P
• Molecular Weight: 777.72 g/mol
• Exact Mass: 777.29
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCc1cn(C[C@@H](O)[C@@H](O)[C@@H]2O[C@](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)nn1
• InChI: InChI=1S/C30H48N7O15P/c1-3-4-5-6-7-8-9-17-13-36(35-34-17)14-19(40)23(41)26-22(32-16(2)38)18(39)12-30(51-26,28(44)45)52-53(47,48)49-15-20-24(42)25(43)27(50-20)37-11-10-21(31)33-29(37)46/h10-11,13,18-20,22-27,39-43H,3-9,12,14-15H2,1-2H3,(H,32,38)(H,44,45)(H,47,48)(H2,31,33,46)/t18-,19+,20+,22+,23+,24+,25+,26+,27+,30+/m0/s1
• InChIKey: NQKVTNAECMHLGT-YEBCQARLSA-N
• XLogP: -2.07
• TPSA: 333.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.72
LogP ≤ 5	-2.07
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid (CID 46899929) is (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid is CCCCCCCCc1cn(C[C@@H](O)[C@@H](O)[C@@H]2O[C@](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)nn1.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is NQKVTNAECMHLGT-YEBCQARLSA-N. The full InChI is InChI=1S/C30H48N7O15P/c1-3-4-5-6-7-8-9-17-13-36(35-34-17)14-19(40)23(41)26-22(32-16(2)38)18(39)12-30(51-26,28(44)45)52-53(47,48)49-15-20-24(42)25(43)27(50-20)37-11-10-21(31)33-29(37)46/h10-11,13,18-20,22-27,39-43H,3-9,12,14-15H2,1-2H3,(H,32,38)(H,44,45)(H,47,48)(H2,31,33,46)/t18-,19+,20+,22+,23+,24+,25+,26+,27+,30+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 777.72 g/mol, XLogP of -2.07, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-(4-octyltriazol-1-yl)propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46899929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).