(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C24H36N7O17P — CID 46901407

About (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 46901407) has the molecular formula C24H36N7O17P and a molecular weight of 725.56 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 46901407
• Molecular Formula: C24H36N7O17P
• Molecular Weight: 725.56 g/mol
• Exact Mass: 725.19
• IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[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]2O)nn1
• InChI: InChI=1S/C24H36N7O17P/c1-9(33)10-5-30(29-28-10)6-15(36)27-16-11(34)4-24(22(40)41,47-20(16)17(37)12(35)7-32)48-49(43,44)45-8-13-18(38)19(39)21(46-13)31-3-2-14(25)26-23(31)42/h2-3,5,9,11-13,16-21,32-35,37-39H,4,6-8H2,1H3,(H,27,36)(H,40,41)(H,43,44)(H2,25,26,42)/t9?,11-,12+,13+,16+,17+,18+,19+,20+,21+,24+/m0/s1
• InChIKey: FBKUCXVCCBVLDL-YXFWOGEFSA-N
• XLogP: -5.95
• TPSA: 373.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.56
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	11
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)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 46901407) is (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[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]2O)nn1.

What is the InChIKey of (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is FBKUCXVCCBVLDL-YXFWOGEFSA-N. The full InChI is InChI=1S/C24H36N7O17P/c1-9(33)10-5-30(29-28-10)6-15(36)27-16-11(34)4-24(22(40)41,47-20(16)17(37)12(35)7-32)48-49(43,44)45-8-13-18(38)19(39)21(46-13)31-3-2-14(25)26-23(31)42/h2-3,5,9,11-13,16-21,32-35,37-39H,4,6-8H2,1H3,(H,27,36)(H,40,41)(H,43,44)(H2,25,26,42)/t9?,11-,12+,13+,16+,17+,18+,19+,20+,21+,24+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 725.56 g/mol, XLogP of -5.95, 14 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 46901407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).