5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid

C20H30N7O15P — CID 74375225

About 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid

5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (PubChem CID 74375225) has the molecular formula C20H30N7O15P and a molecular weight of 639.47 g/mol. Its IUPAC name is 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 74375225
• Molecular Formula: C20H30N7O15P
• Molecular Weight: 639.47 g/mol
• Exact Mass: 639.15
• IUPAC Name: 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O)CC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CN=[N+]=[N-]
• InChI: InChI=1S/C20H30N7O15P/c1-7(28)24-12-8(29)4-20(18(34)35,41-16(12)13(31)9(30)5-23-26-22)42-43(37,38)39-6-10-14(32)15(33)17(40-10)27-3-2-11(21)25-19(27)36/h2-3,8-10,12-17,29-33H,4-6H2,1H3,(H,24,28)(H,34,35)(H,37,38)(H2,21,25,36)
• InChIKey: YZOBTNNKILRMMB-UHFFFAOYSA-N
• XLogP: -3.95
• TPSA: 351.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.47
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (CID 74375225) is 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is CC(=O)NC1C(O)CC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CN=[N+]=[N-].

What is the InChIKey of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is YZOBTNNKILRMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N7O15P/c1-7(28)24-12-8(29)4-20(18(34)35,41-16(12)13(31)9(30)5-23-26-22)42-43(37,38)39-6-10-14(32)15(33)17(40-10)27-3-2-11(21)25-19(27)36/h2-3,8-10,12-17,29-33H,4-6H2,1H3,(H,24,28)(H,34,35)(H,37,38)(H2,21,25,36).

What are the key properties of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 639.47 g/mol, XLogP of -3.95, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-azido-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 74375225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).