[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate

C116H207F3N12O39P4S4 — CID 158087357

About [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate

[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate (PubChem CID 158087357) has the molecular formula C116H207F3N12O39P4S4 and a molecular weight of 2703.14 g/mol. Its IUPAC name is [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
• PubChem CID: 158087357
• Molecular Formula: C116H207F3N12O39P4S4
• Molecular Weight: 2703.14 g/mol
• Exact Mass: 2701.24
• IUPAC Name: [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(C)=O.CCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(=O)C(F)(F)F.CCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(C)=O
• InChI: InChI=1S/C30H54N3O10PS.C29H49F3N3O10PS.C29H52N3O10PS.C28H52N3O9PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)23(31-22(2)34)20-41-44(39,40)42-21-25-27(37)30(3,38)28(43-25)33-19-18-26(36)32-29(33)45;1-3-4-5-6-7-8-9-10-11-12-13-14-17-42-18-21(33-25(38)29(30,31)32)19-43-46(40,41)44-20-22-24(37)28(2,39)26(45-22)35-16-15-23(36)34-27(35)47;1-4-5-6-7-8-9-10-11-12-13-14-15-18-39-19-23(30-22(2)33)20-40-43(37,38)41-21-24-26(35)29(3,36)27(42-24)32-17-16-25(34)31-28(32)44;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(32)21(29)19-38-41(36,37)39-20-23-25(34)28(2,35)26(40-23)31-18-17-24(33)30-27(31)42/h18-19,23-25,27-28,35,37-38H,4-17,20-21H2,1-3H3,(H,31,34)(H,39,40)(H,32,36,45);15-16,21-22,24,26,37,39H,3-14,17-20H2,1-2H3,(H,33,38)(H,40,41)(H,34,36,47);16-17,23-24,26-27,35-36H,4-15,18-21H2,1-3H3,(H,30,33)(H,37,38)(H,31,34,44);17-18,21-23,25-26,32,34-35H,3-16,19-20,29H2,1-2H3,(H,36,37)(H,30,33,42)/t23-,24+,25+,27-,28+,30?;21-,22+,24-,26+,28?;23-,24+,26-,27+,29?;21-,22+,23+,25-,26+,28?/m0000/s1
• InChIKey: FNRFGCSGINDXOE-SAZMLNQHSA-N
• XLogP: 17.70
• TPSA: 745.20 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 44
• Rotatable Bonds: 91
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2703.14
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

The IUPAC name of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate (CID 158087357) is [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate.

What is the SMILES notation for [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

The canonical SMILES for [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate is CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(C)=O.CCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(=O)C(F)(F)F.CCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)NC(C)=O.

What is the InChIKey of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

The InChIKey is FNRFGCSGINDXOE-SAZMLNQHSA-N. The full InChI is InChI=1S/C30H54N3O10PS.C29H49F3N3O10PS.C29H52N3O10PS.C28H52N3O9PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)23(31-22(2)34)20-41-44(39,40)42-21-25-27(37)30(3,38)28(43-25)33-19-18-26(36)32-29(33)45;1-3-4-5-6-7-8-9-10-11-12-13-14-17-42-18-21(33-25(38)29(30,31)32)19-43-46(40,41)44-20-22-24(37)28(2,39)26(45-22)35-16-15-23(36)34-27(35)47;1-4-5-6-7-8-9-10-11-12-13-14-15-18-39-19-23(30-22(2)33)20-40-43(37,38)41-21-24-26(35)29(3,36)27(42-24)32-17-16-25(34)31-28(32)44;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(32)21(29)19-38-41(36,37)39-20-23-25(34)28(2,35)26(40-23)31-18-17-24(33)30-27(31)42/h18-19,23-25,27-28,35,37-38H,4-17,20-21H2,1-3H3,(H,31,34)(H,39,40)(H,32,36,45);15-16,21-22,24,26,37,39H,3-14,17-20H2,1-2H3,(H,33,38)(H,40,41)(H,34,36,47);16-17,23-24,26-27,35-36H,4-15,18-21H2,1-3H3,(H,30,33)(H,37,38)(H,31,34,44);17-18,21-23,25-26,32,34-35H,3-16,19-20,29H2,1-2H3,(H,36,37)(H,30,33,42)/t23-,24+,25+,27-,28+,30?;21-,22+,24-,26+,28?;23-,24+,26-,27+,29?;21-,22+,23+,25-,26+,28?/m0000/s1.

What are the key properties of [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate?

[(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate has a molecular weight of 2703.14 g/mol, XLogP of 17.70, 91 rotatable bonds, 22 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-acetamido-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2S,3R)-2-amino-3-hydroxyoctadecyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate is sourced from PubChem (CID 158087357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).