[(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C23H43N5O16P2 — CID 70799955

About [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 70799955) has the molecular formula C23H43N5O16P2 and a molecular weight of 707.56 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 70799955
• Molecular Formula: C23H43N5O16P2
• Molecular Weight: 707.56 g/mol
• Exact Mass: 707.22
• IUPAC Name: [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: NCCOCCOCCOCCOCCC(=O)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)c(=O)nc1N
• InChI: InChI=1S/C23H43N5O16P2/c24-4-7-39-9-11-41-13-12-40-10-8-38-6-3-18(29)26-5-1-2-16-14-28(23(31)27-21(16)25)22-19(30)20(44-46(35,36)37)17(43-22)15-42-45(32,33)34/h14,17,19-20,22,30H,1-13,15,24H2,(H,26,29)(H2,25,27,31)(H2,32,33,34)(H2,35,36,37)/t17-,19+,20?,22-/m1/s1
• InChIKey: AAVJPTHBOFNLPF-MKSOCRHZSA-N
• XLogP: -2.87
• TPSA: 315.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.56
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 70799955) is [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is NCCOCCOCCOCCOCCC(=O)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)c(=O)nc1N.

What is the InChIKey of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is AAVJPTHBOFNLPF-MKSOCRHZSA-N. The full InChI is InChI=1S/C23H43N5O16P2/c24-4-7-39-9-11-41-13-12-40-10-8-38-6-3-18(29)26-5-1-2-16-14-28(23(31)27-21(16)25)22-19(30)20(44-46(35,36)37)17(43-22)15-42-45(32,33)34/h14,17,19-20,22,30H,1-13,15,24H2,(H,26,29)(H2,25,27,31)(H2,32,33,34)(H2,35,36,37)/t17-,19+,20?,22-/m1/s1.

What are the key properties of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 707.56 g/mol, XLogP of -2.87, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 70799955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).