[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate

C13H22N3O14P3 — CID 126578608

About [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 126578608) has the molecular formula C13H22N3O14P3 and a molecular weight of 537.25 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 126578608
• Molecular Formula: C13H22N3O14P3
• Molecular Weight: 537.25 g/mol
• Exact Mass: 537.03
• IUPAC Name: [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CC[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C13H22N3O14P3/c1-3-8-9(6-26-32(22,23)30-33(24,25)29-31(19,20)21)28-12(11(8)27-7(2)17)16-5-4-10(14)15-13(16)18/h4-5,8-9,11-12H,3,6H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t8-,9-,11-,12-/m1/s1
• InChIKey: PZBSFBSLMZSSHA-CNVPUSNMSA-N
• XLogP: 0.02
• TPSA: 256.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.25
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (CID 126578608) is [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is CC[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The InChIKey is PZBSFBSLMZSSHA-CNVPUSNMSA-N. The full InChI is InChI=1S/C13H22N3O14P3/c1-3-8-9(6-26-32(22,23)30-33(24,25)29-31(19,20)21)28-12(11(8)27-7(2)17)16-5-4-10(14)15-13(16)18/h4-5,8-9,11-12H,3,6H2,1-2H3,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t8-,9-,11-,12-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 537.25 g/mol, XLogP of 0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 126578608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).