[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

C28H53N2O18P — CID 155479180

About [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 155479180) has the molecular formula C28H53N2O18P and a molecular weight of 736.70 g/mol. Its IUPAC name is [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 155479180
• Molecular Formula: C28H53N2O18P
• Molecular Weight: 736.70 g/mol
• Exact Mass: 736.30
• IUPAC Name: [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• SMILES: COP(=O)(O)OC(COC(=O)NCCCCCO[C@H]1C[C@@H](O)[C@@H](O)C(CO)O1)COC(=O)NCCCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C28H53N2O18P/c1-41-49(39,40)48-18(16-44-27(37)29-8-4-2-6-10-42-23-12-19(33)25(35)21(14-31)46-23)17-45-28(38)30-9-5-3-7-11-43-24-13-20(34)26(36)22(15-32)47-24/h18-26,31-36H,2-17H2,1H3,(H,29,37)(H,30,38)(H,39,40)/t18?,19-,20-,21-,22?,23-,24-,25-,26-/m1/s1
• InChIKey: JVPIKQDUUBTWJC-LZJXQHELSA-N
• XLogP: -1.40
• TPSA: 290.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.70
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The IUPAC name of [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 155479180) is [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is COP(=O)(O)OC(COC(=O)NCCCCCO[C@H]1C[C@@H](O)[C@@H](O)C(CO)O1)COC(=O)NCCCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.

What is the InChIKey of [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The InChIKey is JVPIKQDUUBTWJC-LZJXQHELSA-N. The full InChI is InChI=1S/C28H53N2O18P/c1-41-49(39,40)48-18(16-44-27(37)29-8-4-2-6-10-42-23-12-19(33)25(35)21(14-31)46-23)17-45-28(38)30-9-5-3-7-11-43-24-13-20(34)26(36)22(15-32)47-24/h18-26,31-36H,2-17H2,1H3,(H,29,37)(H,30,38)(H,39,40)/t18?,19-,20-,21-,22?,23-,24-,25-,26-/m1/s1.

What are the key properties of [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

[3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 736.70 g/mol, XLogP of -1.40, 23 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 155479180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).