1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

C109H141N15O45P4S — CID 160817138

About 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 160817138) has the molecular formula C109H141N15O45P4S and a molecular weight of 2537.35 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 160817138
• Molecular Formula: C109H141N15O45P4S
• Molecular Weight: 2537.35 g/mol
• Exact Mass: 2535.79
• IUPAC Name: 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• SMILES: CC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O)Oc1ccccc1.CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O)Oc1ccccc1)C(=O)OCc1ccccc1.CC(C)CCOC(=O)[C@H](CC(=O)OCc1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O)Oc1ccccc1.CC(C)OC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc(C#N)c2O)[C@H](O)C1O)Oc1ccccc1)C(=O)OC(C)C
• InChI: InChI=1S/2C31H39N4O12P.C25H33N4O11P.C22H30N3O10PS/c1-19(2)13-14-43-31(41)22(15-24(36)44-16-20-9-5-3-6-10-20)34-48(42,47-21-11-7-4-8-12-21)45-17-23-26(37)27(38)30(46-23)35-18-33-25(28(32)39)29(35)40;1-19(2)13-14-43-24(36)15-22(31(41)44-16-20-9-5-3-6-10-20)34-48(42,47-21-11-7-4-8-12-21)45-17-23-26(37)27(38)30(46-23)35-18-33-25(28(32)39)29(35)40;1-14(2)37-20(30)10-17(25(34)38-15(3)4)28-41(35,40-16-8-6-5-7-9-16)36-12-19-21(31)22(32)24(39-19)29-13-27-18(11-26)23(29)33;1-22(2,3)21(30)37-10-9-32-36(31,35-13-7-5-4-6-8-13)33-11-14-16(26)17(27)20(34-14)25-12-24-15(18(23)28)19(25)29/h2*3-12,18-19,22-23,26-27,30,37-38,40H,13-17H2,1-2H3,(H2,32,39)(H,34,42);5-9,13-15,17,19,21-22,24,31-33H,10,12H2,1-4H3,(H,28,35);4-8,12,14,16-17,20,26-27,29H,9-11H2,1-3H3,(H2,23,28)/t2*22-,23+,26?,27+,30+,48?;17-,19+,21?,22+,24+,41?;14-,16?,17-,20-,36?/m0001/s1
• InChIKey: SFAXDGCGTQLUBZ-LXFGZTQASA-N
• XLogP: 7.75
• TPSA: 866.33 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 55
• Rotatable Bonds: 58
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2537.35
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The IUPAC name of 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 160817138) is 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

What is the SMILES notation for 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The canonical SMILES for 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is CC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O)Oc1ccccc1.CC(C)CCOC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O)Oc1ccccc1)C(=O)OCc1ccccc1.CC(C)CCOC(=O)[C@H](CC(=O)OCc1ccccc1)NP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)[C@H](O)C1O)Oc1ccccc1.CC(C)OC(=O)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc(C#N)c2O)[C@H](O)C1O)Oc1ccccc1)C(=O)OC(C)C.

What is the InChIKey of 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The InChIKey is SFAXDGCGTQLUBZ-LXFGZTQASA-N. The full InChI is InChI=1S/2C31H39N4O12P.C25H33N4O11P.C22H30N3O10PS/c1-19(2)13-14-43-31(41)22(15-24(36)44-16-20-9-5-3-6-10-20)34-48(42,47-21-11-7-4-8-12-21)45-17-23-26(37)27(38)30(46-23)35-18-33-25(28(32)39)29(35)40;1-19(2)13-14-43-24(36)15-22(31(41)44-16-20-9-5-3-6-10-20)34-48(42,47-21-11-7-4-8-12-21)45-17-23-26(37)27(38)30(46-23)35-18-33-25(28(32)39)29(35)40;1-14(2)37-20(30)10-17(25(34)38-15(3)4)28-41(35,40-16-8-6-5-7-9-16)36-12-19-21(31)22(32)24(39-19)29-13-27-18(11-26)23(29)33;1-22(2,3)21(30)37-10-9-32-36(31,35-13-7-5-4-6-8-13)33-11-14-16(26)17(27)20(34-14)25-12-24-15(18(23)28)19(25)29/h2*3-12,18-19,22-23,26-27,30,37-38,40H,13-17H2,1-2H3,(H2,32,39)(H,34,42);5-9,13-15,17,19,21-22,24,31-33H,10,12H2,1-4H3,(H,28,35);4-8,12,14,16-17,20,26-27,29H,9-11H2,1-3H3,(H2,23,28)/t2*22-,23+,26?,27+,30+,48?;17-,19+,21?,22+,24+,41?;14-,16?,17-,20-,36?/m0001/s1.

What are the key properties of 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 2537.35 g/mol, XLogP of 7.75, 58 rotatable bonds, 18 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 160817138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).