sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate

C30H43NNaO22P — CID 23662859

About sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate

sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate (PubChem CID 23662859) has the molecular formula C30H43NNaO22P and a molecular weight of 823.62 g/mol. Its IUPAC name is sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate
• PubChem CID: 23662859
• Molecular Formula: C30H43NNaO22P
• Molecular Weight: 823.62 g/mol
• Exact Mass: 823.19
• IUPAC Name: sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate
• SMILES: COC(=O)[C@]1(OP(=O)([O-])OC[C@H]2O[C@@H](OC)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.[Na+]
• InChI: InChI=1S/C30H44NO22P.Na/c1-13(32)31-23-20(46-15(3)34)10-30(29(39)43-9,52-26(23)24(48-17(5)36)21(47-16(4)35)11-44-14(2)33)53-54(40,41)45-12-22-25(49-18(6)37)27(50-19(7)38)28(42-8)51-22;/h20-28H,10-12H2,1-9H3,(H,31,32)(H,40,41);/q;+1/p-1/t20-,21+,22+,23+,24+,25+,26+,27+,28+,30+;/m0./s1
• InChIKey: SJOKAPLKWWCDRZ-IFBQACQNSA-M
• XLogP: -4.75
• TPSA: 299.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.62
LogP ≤ 5	-4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate?

The IUPAC name of sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate (CID 23662859) is sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate is COC(=O)[C@]1(OP(=O)([O-])OC[C@H]2O[C@@H](OC)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.[Na+].

What is the InChIKey of sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate?

The InChIKey is SJOKAPLKWWCDRZ-IFBQACQNSA-M. The full InChI is InChI=1S/C30H44NO22P.Na/c1-13(32)31-23-20(46-15(3)34)10-30(29(39)43-9,52-26(23)24(48-17(5)36)21(47-16(4)35)11-44-14(2)33)53-54(40,41)45-12-22-25(49-18(6)37)27(50-19(7)38)28(42-8)51-22;/h20-28H,10-12H2,1-9H3,(H,31,32)(H,40,41);/q;+1/p-1/t20-,21+,22+,23+,24+,25+,26+,27+,28+,30+;/m0./s1.

What are the key properties of sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate?

sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate has a molecular weight of 823.62 g/mol, XLogP of -4.75, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl] [(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 23662859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).