[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C24H39N3O19P2-2 — CID 91047555

About [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 91047555) has the molecular formula C24H39N3O19P2-2 and a molecular weight of 735.53 g/mol. Its IUPAC name is [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 91047555
• Molecular Formula: C24H39N3O19P2-2
• Molecular Weight: 735.53 g/mol
• Exact Mass: 735.17
• IUPAC Name: [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: C=C1NC(=O)C=CN1C1OC(COP(=O)([O-])OP(=O)([O-])O[C@H]2OC(CO)[C@H](O)[C@H](O)C2NC(=O)CCOCCOCCCO)C(O)C1O
• InChI: InChI=1S/C24H41N3O19P2/c1-13-25-16(30)3-5-27(13)23-22(35)20(33)15(43-23)12-42-47(36,37)46-48(38,39)45-24-18(21(34)19(32)14(11-29)44-24)26-17(31)4-8-41-10-9-40-7-2-6-28/h3,5,14-15,18-24,28-29,32-35H,1-2,4,6-12H2,(H,25,30)(H,26,31)(H,36,37)(H,38,39)/p-2/t14?,15?,18?,19-,20?,21+,22?,23?,24+/m0/s1
• InChIKey: PEJOPUDPGIVRCC-NODMIOJBSA-L
• XLogP: -5.43
• TPSA: 327.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.53
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 91047555) is [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate is C=C1NC(=O)C=CN1C1OC(COP(=O)([O-])OP(=O)([O-])O[C@H]2OC(CO)[C@H](O)[C@H](O)C2NC(=O)CCOCCOCCCO)C(O)C1O.

What is the InChIKey of [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is PEJOPUDPGIVRCC-NODMIOJBSA-L. The full InChI is InChI=1S/C24H41N3O19P2/c1-13-25-16(30)3-5-27(13)23-22(35)20(33)15(43-23)12-42-47(36,37)46-48(38,39)45-24-18(21(34)19(32)14(11-29)44-24)26-17(31)4-8-41-10-9-40-7-2-6-28/h3,5,14-15,18-24,28-29,32-35H,1-2,4,6-12H2,(H,25,30)(H,26,31)(H,36,37)(H,38,39)/p-2/t14?,15?,18?,19-,20?,21+,22?,23?,24+/m0/s1.

What are the key properties of [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 735.53 g/mol, XLogP of -5.43, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(3-hydroxypropoxy)ethoxy]propanoylamino]oxan-2-yl] [[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 91047555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).