[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate

C13H23N3O11P2 — CID 101343631

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate (PubChem CID 101343631) has the molecular formula C13H23N3O11P2 and a molecular weight of 459.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
• PubChem CID: 101343631
• Molecular Formula: C13H23N3O11P2
• Molecular Weight: 459.29 g/mol
• Exact Mass: 459.08
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
• SMILES: CCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
• InChI: InChI=1S/C13H23N3O11P2/c1-3-23-28(19,20)25-7-8-11(27-29(21,22)24-4-2)10(17)12(26-8)16-6-5-9(14)15-13(16)18/h5-6,8,10-12,17H,3-4,7H2,1-2H3,(H,19,20)(H,21,22)(H2,14,15,18)/t8-,10-,11-,12-/m1/s1
• InChIKey: SYKXHNLAGNSAFR-HJQYOEGKSA-N
• XLogP: -0.24
• TPSA: 201.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.29
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate (CID 101343631) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate is CCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate?

The InChIKey is SYKXHNLAGNSAFR-HJQYOEGKSA-N. The full InChI is InChI=1S/C13H23N3O11P2/c1-3-23-28(19,20)25-7-8-11(27-29(21,22)24-4-2)10(17)12(26-8)16-6-5-9(14)15-13(16)18/h5-6,8,10-12,17H,3-4,7H2,1-2H3,(H,19,20)(H,21,22)(H2,14,15,18)/t8-,10-,11-,12-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate has a molecular weight of 459.29 g/mol, XLogP of -0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate is sourced from PubChem (CID 101343631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).