6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C17H27N4O14P — CID 162821717

About 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 162821717) has the molecular formula C17H27N4O14P and a molecular weight of 542.39 g/mol. Its IUPAC name is 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162821717
• Molecular Formula: C17H27N4O14P
• Molecular Weight: 542.39 g/mol
• Exact Mass: 542.13
• IUPAC Name: 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: NCC(O)C1OC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1O
• InChI: InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)
• InChIKey: DRAKZHNWGXXUTP-UHFFFAOYSA-N
• XLogP: -4.81
• TPSA: 299.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 162821717) is 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is NCC(O)C1OC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1O.

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

The InChIKey is DRAKZHNWGXXUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29).

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

6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 542.39 g/mol, XLogP of -4.81, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-1-hydroxyethyl)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162821717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).