[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C23H37N3O20P2-2 — CID 91487270

About [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 91487270) has the molecular formula C23H37N3O20P2-2 and a molecular weight of 737.50 g/mol. Its IUPAC name is [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 91487270
• Molecular Formula: C23H37N3O20P2-2
• Molecular Weight: 737.50 g/mol
• Exact Mass: 737.15
• IUPAC Name: [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: COCCOCCOCCC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C23H39N3O20P2/c1-39-6-7-41-9-8-40-5-3-15(29)24-16-19(32)17(30)12(10-27)44-22(16)45-48(37,38)46-47(35,36)42-11-13-18(31)20(33)21(43-13)26-4-2-14(28)25-23(26)34/h2,4,12-13,16-22,27,30-33H,3,5-11H2,1H3,(H,24,29)(H,35,36)(H,37,38)(H,25,28,34)/p-2/t12?,13?,16-,17-,18?,19?,20?,21?,22+/m0/s1
• InChIKey: RGRUPJFSNHZZPO-ABLJLCSPSA-L
• XLogP: -5.86
• TPSA: 339.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.50
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 91487270) is [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is COCCOCCOCCC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@@H]1OP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is RGRUPJFSNHZZPO-ABLJLCSPSA-L. The full InChI is InChI=1S/C23H39N3O20P2/c1-39-6-7-41-9-8-40-5-3-15(29)24-16-19(32)17(30)12(10-27)44-22(16)45-48(37,38)46-47(35,36)42-11-13-18(31)20(33)21(43-13)26-4-2-14(28)25-23(26)34/h2,4,12-13,16-22,27,30-33H,3,5-11H2,1H3,(H,24,29)(H,35,36)(H,37,38)(H,25,28,34)/p-2/t12?,13?,16-,17-,18?,19?,20?,21?,22+/m0/s1.

What are the key properties of [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 737.50 g/mol, XLogP of -5.86, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 91487270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).