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

C33H61N7O17P2 — CID 118562822

About [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 118562822) has the molecular formula C33H61N7O17P2 and a molecular weight of 889.83 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 118562822
• Molecular Formula: C33H61N7O17P2
• Molecular Weight: 889.83 g/mol
• Exact Mass: 889.36
• IUPAC Name: [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: CCCN(CCOCCOCCOCCOCCC(=O)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)c(=O)nc1N)C(=O)CN1CCN(C)CC1
• InChI: InChI=1S/C33H61N7O17P2/c1-3-8-39(28(42)23-38-11-9-37(2)10-12-38)13-15-52-17-19-54-21-20-53-18-16-51-14-6-27(41)35-7-4-5-25-22-40(33(44)36-31(25)34)32-29(43)30(57-59(48,49)50)26(56-32)24-55-58(45,46)47/h22,26,29-30,32,43H,3-21,23-24H2,1-2H3,(H,35,41)(H2,34,36,44)(H2,45,46,47)(H2,48,49,50)/t26-,29+,30?,32-/m1/s1
• InChIKey: OZYDMRHSCOJNSN-VAMOMIOFSA-N
• XLogP: -2.34
• TPSA: 316.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.83
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 118562822) is [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is CCCN(CCOCCOCCOCCOCCC(=O)NCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)C(OP(=O)(O)O)[C@@H]2O)c(=O)nc1N)C(=O)CN1CCN(C)CC1.

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

The InChIKey is OZYDMRHSCOJNSN-VAMOMIOFSA-N. The full InChI is InChI=1S/C33H61N7O17P2/c1-3-8-39(28(42)23-38-11-9-37(2)10-12-38)13-15-52-17-19-54-21-20-53-18-16-51-14-6-27(41)35-7-4-5-25-22-40(33(44)36-31(25)34)32-29(43)30(57-59(48,49)50)26(56-32)24-55-58(45,46)47/h22,26,29-30,32,43H,3-21,23-24H2,1-2H3,(H,35,41)(H2,34,36,44)(H2,45,46,47)(H2,48,49,50)/t26-,29+,30?,32-/m1/s1.

What are the key properties of [(2R,4S,5R)-5-[4-amino-5-[3-[3-[2-[2-[2-[2-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 889.83 g/mol, XLogP of -2.34, 29 rotatable bonds, 7 hydrogen bond donors, and 18 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-[[2-(4-methylpiperazin-1-yl)acetyl]-propylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-2-oxopyrimidin-1-yl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 118562822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).