[3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate

C34H61N6O22P — CID 155479173

About [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate

[3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate (PubChem CID 155479173) has the molecular formula C34H61N6O22P and a molecular weight of 936.86 g/mol. Its IUPAC name is [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate
• PubChem CID: 155479173
• Molecular Formula: C34H61N6O22P
• Molecular Weight: 936.86 g/mol
• Exact Mass: 936.36
• IUPAC Name: [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate
• SMILES: COP(=O)(O)OC(COC(=O)NCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)COC(=O)NCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C34H61N6O22P/c1-18(43)39-25-29(49)27(47)21(14-41)60-31(25)56-12-4-8-35-23(45)6-10-37-33(51)58-16-20(62-63(53,54)55-3)17-59-34(52)38-11-7-24(46)36-9-5-13-57-32-26(40-19(2)44)30(50)28(48)22(15-42)61-32/h20-22,25-32,41-42,47-50H,4-17H2,1-3H3,(H,35,45)(H,36,46)(H,37,51)(H,38,52)(H,39,43)(H,40,44)(H,53,54)/t20?,21-,22-,25-,26?,27+,28+,29-,30-,31-,32-/m1/s1
• InChIKey: XHXXNUIRQVWPCV-FCDBXWJMSA-N
• XLogP: -5.72
• TPSA: 407.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.86
LogP ≤ 5	-5.72
H-Bond Donors ≤ 5	13
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 [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate?

The IUPAC name of [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate (CID 155479173) is [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate.

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

The canonical SMILES for [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate is COP(=O)(O)OC(COC(=O)NCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1NC(C)=O)COC(=O)NCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

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

The InChIKey is XHXXNUIRQVWPCV-FCDBXWJMSA-N. The full InChI is InChI=1S/C34H61N6O22P/c1-18(43)39-25-29(49)27(47)21(14-41)60-31(25)56-12-4-8-35-23(45)6-10-37-33(51)58-16-20(62-63(53,54)55-3)17-59-34(52)38-11-7-24(46)36-9-5-13-57-32-26(40-19(2)44)30(50)28(48)22(15-42)61-32/h20-22,25-32,41-42,47-50H,4-17H2,1-3H3,(H,35,45)(H,36,46)(H,37,51)(H,38,52)(H,39,43)(H,40,44)(H,53,54)/t20?,21-,22-,25-,26?,27+,28+,29-,30-,31-,32-/m1/s1.

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

[3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate has a molecular weight of 936.86 g/mol, XLogP of -5.72, 27 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[3-[(2R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamoyloxy]-2-[hydroxy(methoxy)phosphoryl]oxypropyl] N-[3-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 155479173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).