[3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid

C39H61N3O29P2 — CID 90906377

About [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid

[3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid (PubChem CID 90906377) has the molecular formula C39H61N3O29P2 and a molecular weight of 1097.86 g/mol. Its IUPAC name is [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid
• PubChem CID: 90906377
• Molecular Formula: C39H61N3O29P2
• Molecular Weight: 1097.86 g/mol
• Exact Mass: 1097.29
• IUPAC Name: [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid
• SMILES: CC(=O)OCC(NC(=O)CC(P(=O)(O)O)P(=O)(O)O)[C@@H](OC(C)=O)[C@H](O[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2N)[C@H](OC(C)=O)C1N)C(COC(C)=O)OC(C)=O
• InChI: InChI=1S/C39H61N3O29P2/c1-15(43)59-11-24(42-28(52)10-29(72(53,54)55)73(56,57)58)32(64-20(6)48)33(25(63-19(5)47)12-60-16(2)44)70-38-31(41)37(67-23(9)51)35(27(69-38)14-62-18(4)46)71-39-30(40)36(66-22(8)50)34(65-21(7)49)26(68-39)13-61-17(3)45/h24-27,29-39H,10-14,40-41H2,1-9H3,(H,42,52)(H2,53,54,55)(H2,56,57,58)/t24?,25?,26?,27?,30?,31?,32-,33-,34-,35-,36-,37-,38+,39+/m1/s1
• InChIKey: REEJXVVSCJVBTD-JXRXBKCLSA-N
• XLogP: -3.67
• TPSA: 469.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.86
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid?

The IUPAC name of [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid (CID 90906377) is [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid.

What is the SMILES notation for [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid?

The canonical SMILES for [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid is CC(=O)OCC(NC(=O)CC(P(=O)(O)O)P(=O)(O)O)[C@@H](OC(C)=O)[C@H](O[C@@H]1OC(COC(C)=O)[C@@H](O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2N)[C@H](OC(C)=O)C1N)C(COC(C)=O)OC(C)=O.

What is the InChIKey of [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid?

The InChIKey is REEJXVVSCJVBTD-JXRXBKCLSA-N. The full InChI is InChI=1S/C39H61N3O29P2/c1-15(43)59-11-24(42-28(52)10-29(72(53,54)55)73(56,57)58)32(64-20(6)48)33(25(63-19(5)47)12-60-16(2)44)70-38-31(41)37(67-23(9)51)35(27(69-38)14-62-18(4)46)71-39-30(40)36(66-22(8)50)34(65-21(7)49)26(68-39)13-61-17(3)45/h24-27,29-39H,10-14,40-41H2,1-9H3,(H,42,52)(H2,53,54,55)(H2,56,57,58)/t24?,25?,26?,27?,30?,31?,32-,33-,34-,35-,36-,37-,38+,39+/m1/s1.

What are the key properties of [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid?

[3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid has a molecular weight of 1097.86 g/mol, XLogP of -3.67, 25 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid is sourced from PubChem (CID 90906377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).