(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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C25H36N7O17P — CID 46902029

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-ethoxycarbonyltriazol-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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 46902029) has the molecular formula C25H36N7O17P and a molecular weight of 737.57 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-ethoxycarbonyltriazol-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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 46902029
• Molecular Formula: C25H36N7O17P
• Molecular Weight: 737.57 g/mol
• Exact Mass: 737.19
• 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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCOC(=O)c1cn(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/C25H36N7O17P/c1-3-45-22(39)11-7-31(30-29-11)8-13(35)17(36)20-16(27-10(2)33)12(34)6-25(48-20,23(40)41)49-50(43,44)46-9-14-18(37)19(38)21(47-14)32-5-4-15(26)28-24(32)42/h4-5,7,12-14,16-21,34-38H,3,6,8-9H2,1-2H3,(H,27,33)(H,40,41)(H,43,44)(H2,26,28,42)/t12-,13+,14+,16+,17+,18+,19+,20+,21+,25+/m0/s1
• InChIKey: SFTSTLFBZIAYSU-CABBEDIZSA-N
• XLogP: -4.80
• TPSA: 359.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.57
LogP ≤ 5	-4.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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-ethoxycarbonyltriazol-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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 46902029) 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-ethoxycarbonyltriazol-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-ethoxycarbonyltriazol-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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CCOC(=O)c1cn(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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is SFTSTLFBZIAYSU-CABBEDIZSA-N. The full InChI is InChI=1S/C25H36N7O17P/c1-3-45-22(39)11-7-31(30-29-11)8-13(35)17(36)20-16(27-10(2)33)12(34)6-25(48-20,23(40)41)49-50(43,44)46-9-14-18(37)19(38)21(47-14)32-5-4-15(26)28-24(32)42/h4-5,7,12-14,16-21,34-38H,3,6,8-9H2,1-2H3,(H,27,33)(H,40,41)(H,43,44)(H2,26,28,42)/t12-,13+,14+,16+,17+,18+,19+,20+,21+,25+/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-ethoxycarbonyltriazol-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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 737.57 g/mol, XLogP of -4.80, 14 rotatable bonds, 9 hydrogen bond donors, and 21 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-ethoxycarbonyltriazol-1-yl)-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46902029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).