(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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C31H51N8O15P — CID 46899743

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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 46899743) has the molecular formula C31H51N8O15P and a molecular weight of 806.76 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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 46899743
• Molecular Formula: C31H51N8O15P
• Molecular Weight: 806.76 g/mol
• Exact Mass: 806.32
• 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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCN(CCCC)Cc1cn(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/C31H51N8O15P/c1-4-6-9-37(10-7-5-2)13-18-14-38(36-35-18)15-20(42)24(43)27-23(33-17(3)40)19(41)12-31(53-27,29(46)47)54-55(49,50)51-16-21-25(44)26(45)28(52-21)39-11-8-22(32)34-30(39)48/h8,11,14,19-21,23-28,41-45H,4-7,9-10,12-13,15-16H2,1-3H3,(H,33,40)(H,46,47)(H,49,50)(H2,32,34,48)/t19-,20+,21+,23+,24+,25+,26+,27+,28+,31+/m0/s1
• InChIKey: DYGKASJKNVIGTB-FZKXAIKBSA-N
• XLogP: -2.57
• TPSA: 336.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.76
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 46899743) 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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CCCCN(CCCC)Cc1cn(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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DYGKASJKNVIGTB-FZKXAIKBSA-N. The full InChI is InChI=1S/C31H51N8O15P/c1-4-6-9-37(10-7-5-2)13-18-14-38(36-35-18)15-20(42)24(43)27-23(33-17(3)40)19(41)12-31(53-27,29(46)47)54-55(49,50)51-16-21-25(44)26(45)28(52-21)39-11-8-22(32)34-30(39)48/h8,11,14,19-21,23-28,41-45H,4-7,9-10,12-13,15-16H2,1-3H3,(H,33,40)(H,46,47)(H,49,50)(H2,32,34,48)/t19-,20+,21+,23+,24+,25+,26+,27+,28+,31+/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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 806.76 g/mol, XLogP of -2.57, 20 rotatable bonds, 9 hydrogen bond donors, and 20 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)-3-[4-[(dibutylamino)methyl]triazol-1-yl]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46899743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).