[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate

C19H29N3O14P- — CID 59002766

About [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate (PubChem CID 59002766) has the molecular formula C19H29N3O14P- and a molecular weight of 555.43 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate
• PubChem CID: 59002766
• Molecular Formula: C19H29N3O14P-
• Molecular Weight: 555.43 g/mol
• Exact Mass: 555.15
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate
• SMILES: [2H]CC(O)C(O)C1OC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1C
• InChI: InChI=1S/C19H30N3O14P/c1-7-9(24)5-19(17(28)29,35-15(7)12(25)8(2)23)36-37(31,32)33-6-10-13(26)14(27)16(34-10)22-4-3-11(20)21-18(22)30/h3-4,7-10,12-16,23-27H,5-6H2,1-2H3,(H,28,29)(H,31,32)(H2,20,21,30)/p-1/i2D
• InChIKey: HVGNYQGKZMCYLM-VMNATFBRSA-M
• XLogP: -3.75
• TPSA: 276.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	7
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-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate (CID 59002766) is [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate is [2H]CC(O)C(O)C1OC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)CC(O)C1C.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate?

The InChIKey is HVGNYQGKZMCYLM-VMNATFBRSA-M. The full InChI is InChI=1S/C19H30N3O14P/c1-7-9(24)5-19(17(28)29,35-15(7)12(25)8(2)23)36-37(31,32)33-6-10-13(26)14(27)16(34-10)22-4-3-11(20)21-18(22)30/h3-4,7-10,12-16,23-27H,5-6H2,1-2H3,(H,28,29)(H,31,32)(H2,20,21,30)/p-1/i2D.

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate?

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate has a molecular weight of 555.43 g/mol, XLogP of -3.75, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [2-carboxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxan-2-yl] phosphate is sourced from PubChem (CID 59002766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).