[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

C26H45N3O19P2 — CID 88914787

About [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (PubChem CID 88914787) has the molecular formula C26H45N3O19P2 and a molecular weight of 765.60 g/mol. Its IUPAC name is [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.

Molecular Properties

• Compound Name: [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
• PubChem CID: 88914787
• Molecular Formula: C26H45N3O19P2
• Molecular Weight: 765.60 g/mol
• Exact Mass: 765.21
• IUPAC Name: [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
• SMILES: COP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(OC)O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(=O)CCCCCOCCCO
• InChI: InChI=1S/C26H45N3O19P2/c1-41-49(39,44-14-16-21(35)23(37)24(45-16)29-9-8-18(33)28-26(29)38)48-50(40,42-2)47-25-19(22(36)20(34)15(13-31)46-25)27-17(32)7-4-3-5-11-43-12-6-10-30/h8-9,15-16,19-25,30-31,34-37H,3-7,10-14H2,1-2H3,(H,27,32)(H,28,33,38)/t15?,16?,19?,20-,21?,22-,23?,24?,25-,49?,50?/m1/s1
• InChIKey: PZKCTJUQGNYNLX-MBVGTGEXSA-N
• XLogP: -2.40
• TPSA: 313.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.60
LogP ≤ 5	-2.40
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,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

The IUPAC name of [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (CID 88914787) is [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.

What is the SMILES notation for [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

The canonical SMILES for [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is COP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(OC)O[C@H]1OC(CO)[C@@H](O)[C@H](O)C1NC(=O)CCCCCOCCCO.

What is the InChIKey of [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

The InChIKey is PZKCTJUQGNYNLX-MBVGTGEXSA-N. The full InChI is InChI=1S/C26H45N3O19P2/c1-41-49(39,44-14-16-21(35)23(37)24(45-16)29-9-8-18(33)28-26(29)38)48-50(40,42-2)47-25-19(22(36)20(34)15(13-31)46-25)27-17(32)7-4-3-5-11-43-12-6-10-30/h8-9,15-16,19-25,30-31,34-37H,3-7,10-14H2,1-2H3,(H,27,32)(H,28,33,38)/t15?,16?,19?,20-,21?,22-,23?,24?,25-,49?,50?/m1/s1.

What are the key properties of [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate has a molecular weight of 765.60 g/mol, XLogP of -2.40, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[6-(3-hydroxypropoxy)hexanoylamino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is sourced from PubChem (CID 88914787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).