[(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate

C169H311N17O54P6S6 — CID 157458397

IUPAC[(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OCCCOCCCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@@H](CCCCCCCCCCCCCCCC)NC(C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@@H](N)COCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)CCCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)COCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
InChIInChI=1S/C30H54N3O9PS.C29H53N2O9PS.C28H52N3O10PS.C28H52N3O8PS.2C27H50N3O9PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(31-23(2)34)21-40-43(38,39)41-22-25-27(36)30(3,37)28(42-25)33-20-19-26(35)32-29(33)44;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-37-21-17-22-38-41(35,36)39-23-24-26(33)29(2,34)27(40-24)31-19-18-25(32)30-28(31)42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)24(34)20(29)18-39-42(37,38)40-19-22-25(35)28(2,36)26(41-22)31-17-16-23(33)30-27(31)43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)20-37-40(35,36)38-21-23-25(33)28(2,34)26(39-23)31-19-18-24(32)30-27(31)41;2*1-3-4-5-6-7-8-9-10-11-12-13-14-17-36-18-21(28)19-37-40(34,35)38-20-22-24(32)27(2,33)25(39-22)30-16-15-23(31)29-26(30)41/h19-20,24-25,27-28,36-37H,4-18,21-22H2,1-3H3,(H,31,34)(H,38,39)(H,32,35,44);18-19,24,26-27,33-34H,3-17,20-23H2,1-2H3,(H,35,36)(H,30,32,42);16-17,20-22,24-26,32,34-36H,3-15,18-19,29H2,1-2H3,(H,37,38)(H,30,33,43);18-19,22-23,25-26,33-34H,3-17,20-21,29H2,1-2H3,(H,35,36)(H,30,32,41);2*15-16,21-22,24-25,32-33H,3-14,17-20,28H2,1-2H3,(H,34,35)(H,29,31,41)/t24-,25-,27+,28-,30?;24-,26+,27-,29?;20-,21+,22+,24-,25-,26+,28?;22-,23-,25+,26-,28?;21-,22+,24-,25+,27?;21-,22-,24+,25-,27?/m110101/s1/i22D2;23D2;19D2;21D2;2*20D2
InChIKeyBTQCUQOWCNWAFA-KFQZRHPJSA-N
MW3835.73 g/mol
LogP27.99
Rot. Bonds135

About [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate

[(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate (PubChem CID 157458397) has the molecular formula C169H311N17O54P6S6 and a molecular weight of 3835.73 g/mol. Its IUPAC name is [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate
PubChem CID157458397
Molecular FormulaC169H311N17O54P6S6
Molecular Weight3835.73 g/mol
Exact Mass3832.96
IUPAC Name[(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OCCCOCCCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@@H](CCCCCCCCCCCCCCCC)NC(C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@@H](N)COCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)CCCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)COCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
InChIInChI=1S/C30H54N3O9PS.C29H53N2O9PS.C28H52N3O10PS.C28H52N3O8PS.2C27H50N3O9PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(31-23(2)34)21-40-43(38,39)41-22-25-27(36)30(3,37)28(42-25)33-20-19-26(35)32-29(33)44;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-37-21-17-22-38-41(35,36)39-23-24-26(33)29(2,34)27(40-24)31-19-18-25(32)30-28(31)42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)24(34)20(29)18-39-42(37,38)40-19-22-25(35)28(2,36)26(41-22)31-17-16-23(33)30-27(31)43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)20-37-40(35,36)38-21-23-25(33)28(2,34)26(39-23)31-19-18-24(32)30-27(31)41;2*1-3-4-5-6-7-8-9-10-11-12-13-14-17-36-18-21(28)19-37-40(34,35)38-20-22-24(32)27(2,33)25(39-22)30-16-15-23(31)29-26(30)41/h19-20,24-25,27-28,36-37H,4-18,21-22H2,1-3H3,(H,31,34)(H,38,39)(H,32,35,44);18-19,24,26-27,33-34H,3-17,20-23H2,1-2H3,(H,35,36)(H,30,32,42);16-17,20-22,24-26,32,34-36H,3-15,18-19,29H2,1-2H3,(H,37,38)(H,30,33,43);18-19,22-23,25-26,33-34H,3-17,20-21,29H2,1-2H3,(H,35,36)(H,30,32,41);2*15-16,21-22,24-25,32-33H,3-14,17-20,28H2,1-2H3,(H,34,35)(H,29,31,41)/t24-,25-,27+,28-,30?;24-,26+,27-,29?;20-,21+,22+,24-,25-,26+,28?;22-,23-,25+,26-,28?;21-,22+,24-,25+,27?;21-,22-,24+,25-,27?/m110101/s1/i22D2;23D2;19D2;21D2;2*20D2
InChIKeyBTQCUQOWCNWAFA-KFQZRHPJSA-N
XLogP27.99
TPSA1060.77 Ų
H-Bond Donors31
H-Bond Acceptors64
Rotatable Bonds135
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003835.73
LogP ≤ 527.99
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1064

Analyze [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate with MolForge

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Related Compounds

[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 122453742
[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
CID 122449918
[(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
[(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 165157398
[(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 122449880
[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [3-dodecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
CID 165157527
[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2R)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
CID 122449894
S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
CID 122449911
cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
CID 160736523
(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 144807281
[[dideuterio-[(2R,3S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177259896
S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
CID 165157416

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate?
The IUPAC name of [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate (CID 157458397) is [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate.
What is the SMILES notation for [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate?
The canonical SMILES for [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate is [2H]C([2H])(OP(=O)(O)OCCCOCCCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@@H](CCCCCCCCCCCCCCCC)NC(C)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@@H](N)COCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)CCCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)COCCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.[2H]C([2H])(OP(=O)(O)OC[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.
What is the InChIKey of [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate?
The InChIKey is BTQCUQOWCNWAFA-KFQZRHPJSA-N. The full InChI is InChI=1S/C30H54N3O9PS.C29H53N2O9PS.C28H52N3O10PS.C28H52N3O8PS.2C27H50N3O9PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(31-23(2)34)21-40-43(38,39)41-22-25-27(36)30(3,37)28(42-25)33-20-19-26(35)32-29(33)44;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-37-21-17-22-38-41(35,36)39-23-24-26(33)29(2,34)27(40-24)31-19-18-25(32)30-28(31)42;1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(32)24(34)20(29)18-39-42(37,38)40-19-22-25(35)28(2,36)26(41-22)31-17-16-23(33)30-27(31)43;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)20-37-40(35,36)38-21-23-25(33)28(2,34)26(39-23)31-19-18-24(32)30-27(31)41;2*1-3-4-5-6-7-8-9-10-11-12-13-14-17-36-18-21(28)19-37-40(34,35)38-20-22-24(32)27(2,33)25(39-22)30-16-15-23(31)29-26(30)41/h19-20,24-25,27-28,36-37H,4-18,21-22H2,1-3H3,(H,31,34)(H,38,39)(H,32,35,44);18-19,24,26-27,33-34H,3-17,20-23H2,1-2H3,(H,35,36)(H,30,32,42);16-17,20-22,24-26,32,34-36H,3-15,18-19,29H2,1-2H3,(H,37,38)(H,30,33,43);18-19,22-23,25-26,33-34H,3-17,20-21,29H2,1-2H3,(H,35,36)(H,30,32,41);2*15-16,21-22,24-25,32-33H,3-14,17-20,28H2,1-2H3,(H,34,35)(H,29,31,41)/t24-,25-,27+,28-,30?;24-,26+,27-,29?;20-,21+,22+,24-,25-,26+,28?;22-,23-,25+,26-,28?;21-,22+,24-,25+,27?;21-,22-,24+,25-,27?/m110101/s1/i22D2;23D2;19D2;21D2;2*20D2.
What are the key properties of [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate?
[(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate has a molecular weight of 3835.73 g/mol, XLogP of 27.99, 135 rotatable bonds, 31 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamidooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-aminooctadecyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2S)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[(2R)-2-amino-3-tetradecoxypropyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate;[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] 3-hexadecoxypropyl hydrogen phosphate is sourced from PubChem (CID 157458397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).