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

C24H38N5O17P — CID 118017521

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

(2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 118017521) has the molecular formula C24H38N5O17P and a molecular weight of 699.56 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 118017521
• Molecular Formula: C24H38N5O17P
• Molecular Weight: 699.56 g/mol
• Exact Mass: 699.20
• IUPAC Name: (2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CCCC(=O)NCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)C2O)(C(=O)O)C[C@H]1O
• InChI: InChI=1S/C24H38N5O17P/c1-2-3-14(33)26-7-15(34)28-16-10(31)6-24(22(38)39,45-20(16)17(35)11(32)8-30)46-47(41,42)43-9-12-18(36)19(37)21(44-12)29-5-4-13(25)27-23(29)40/h4-5,10-12,16-21,30-32,35-37H,2-3,6-9H2,1H3,(H,26,33)(H,28,34)(H,38,39)(H,41,42)(H2,25,27,40)/t10-,11-,12-,16-,17-,18?,19+,20?,21-,24-/m1/s1
• InChIKey: CFMDHFQPLBHZKK-IDYMDZSASA-N
• XLogP: -5.38
• TPSA: 352.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.56
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 118017521) is (2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCC(=O)NCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)C2O)(C(=O)O)C[C@H]1O.

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

The InChIKey is CFMDHFQPLBHZKK-IDYMDZSASA-N. The full InChI is InChI=1S/C24H38N5O17P/c1-2-3-14(33)26-7-15(34)28-16-10(31)6-24(22(38)39,45-20(16)17(35)11(32)8-30)46-47(41,42)43-9-12-18(36)19(37)21(44-12)29-5-4-13(25)27-23(29)40/h4-5,10-12,16-21,30-32,35-37H,2-3,6-9H2,1H3,(H,26,33)(H,28,34)(H,38,39)(H,41,42)(H2,25,27,40)/t10-,11-,12-,16-,17-,18?,19+,20?,21-,24-/m1/s1.

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

(2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 699.56 g/mol, XLogP of -5.38, 15 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 118017521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).