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

C21H32N5O17P — CID 59749966

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

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 59749966) has the molecular formula C21H32N5O17P and a molecular weight of 657.48 g/mol. Its IUPAC name is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 59749966
• Molecular Formula: C21H32N5O17P
• Molecular Weight: 657.48 g/mol
• Exact Mass: 657.15
• IUPAC Name: 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: Nc1ccn(C2OC(COP(=O)(O)OC3(C(=O)O)CC(O)C(NC(=O)CNC=O)C([C@H](O)[C@H](O)CO)O3)C(O)C2O)c(=O)n1
• InChI: InChI=1S/C21H32N5O17P/c22-11-1-2-26(20(37)24-11)18-16(34)15(33)10(41-18)6-40-44(38,39)43-21(19(35)36)3-8(29)13(25-12(31)4-23-7-28)17(42-21)14(32)9(30)5-27/h1-2,7-10,13-18,27,29-30,32-34H,3-6H2,(H,23,28)(H,25,31)(H,35,36)(H,38,39)(H2,22,24,37)/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?/m1/s1
• InChIKey: PSJVWKYXUCRCNK-KJCROHGJSA-N
• XLogP: -6.55
• TPSA: 352.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.48
LogP ≤ 5	-6.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 59749966) is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is Nc1ccn(C2OC(COP(=O)(O)OC3(C(=O)O)CC(O)C(NC(=O)CNC=O)C([C@H](O)[C@H](O)CO)O3)C(O)C2O)c(=O)n1.

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

The InChIKey is PSJVWKYXUCRCNK-KJCROHGJSA-N. The full InChI is InChI=1S/C21H32N5O17P/c22-11-1-2-26(20(37)24-11)18-16(34)15(33)10(41-18)6-40-44(38,39)43-21(19(35)36)3-8(29)13(25-12(31)4-23-7-28)17(42-21)14(32)9(30)5-27/h1-2,7-10,13-18,27,29-30,32-34H,3-6H2,(H,23,28)(H,25,31)(H,35,36)(H,38,39)(H2,22,24,37)/t8?,9-,10?,13?,14-,15?,16?,17?,18?,21?/m1/s1.

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

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 657.48 g/mol, XLogP of -6.55, 14 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 59749966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).