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

C18H29N4O14P — CID 88997087

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

5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (PubChem CID 88997087) has the molecular formula C18H29N4O14P and a molecular weight of 557.42 g/mol. Its IUPAC name is 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 88997087
• Molecular Formula: C18H29N4O14P
• Molecular Weight: 557.42 g/mol
• Exact Mass: 557.15
• IUPAC Name: 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• SMILES: [2H]CC(O)C(O)C1OC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1N
• InChI: InChI=1S/C18H29N4O14P/c1-6(23)11(25)14-10(20)7(24)4-18(35-14,16(28)29)36-37(31,32)33-5-8-12(26)13(27)15(34-8)22-3-2-9(19)21-17(22)30/h2-3,6-8,10-15,23-27H,4-5,20H2,1H3,(H,28,29)(H,31,32)(H2,19,21,30)/i1D
• InChIKey: ASFXPAZKJWFKEP-MICDWDOJSA-N
• XLogP: -4.42
• TPSA: 299.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	-4.42
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 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (CID 88997087) is 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is [2H]CC(O)C(O)C1OC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1N.

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

The InChIKey is ASFXPAZKJWFKEP-MICDWDOJSA-N. The full InChI is InChI=1S/C18H29N4O14P/c1-6(23)11(25)14-10(20)7(24)4-18(35-14,16(28)29)36-37(31,32)33-5-8-12(26)13(27)15(34-8)22-3-2-9(19)21-17(22)30/h2-3,6-8,10-15,23-27H,4-5,20H2,1H3,(H,28,29)(H,31,32)(H2,19,21,30)/i1D.

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

5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 557.42 g/mol, XLogP of -4.42, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 88997087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).