[(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C137H192BrN19O48P6 — CID 161203926

IUPAC[(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC.CCC(CC)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC(CC)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Oc1ccc(Br)cc1.CC[C@@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1
InChIInChI=1S/4C23H32N3O8P.C22H30BrN4O8P.C22H30N3O8P.CH4/c2*1-5-9-17(3)32-22(27)18(4)25-35(29,34-19-10-7-6-8-11-19)31-15-21-30-14-20(33-21)26-13-12-16(2)24-23(26)28;2*1-5-18(6-2)32-22(27)17(4)25-35(29,34-19-10-8-7-9-11-19)31-15-21-30-14-20(33-21)26-13-12-16(3)24-23(26)28;1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29;1-5-16(3)31-21(26)17(4)24-34(28,33-18-9-7-6-8-10-18)30-14-20-29-13-19(32-20)25-12-11-15(2)23-22(25)27;/h2*6-8,10-13,17-18,20-21H,5,9,14-15H2,1-4H3,(H,25,29);2*7-13,17-18,20-21H,5-6,14-15H2,1-4H3,(H,25,29);6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29);6-12,16-17,19-20H,5,13-14H2,1-4H3,(H,24,28);1H4/t17-,18-,20-,21-,35+;17-,18-,20-,21-,35-;17-,20-,21-,35+;17-,20-,21-,35-;14-,15-,19-,20-,36-;16-,17+,19+,20+,34-;/m000001./s1
InChIKeyUVIRKYWINQBZOT-VNAVJWIHSA-N
MW3138.88 g/mol
LogP20.30
Rot. Bonds71

About [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161203926) has the molecular formula C137H192BrN19O48P6 and a molecular weight of 3138.88 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID161203926
Molecular FormulaC137H192BrN19O48P6
Molecular Weight3138.88 g/mol
Exact Mass3136.08
IUPAC Name[(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC.CCC(CC)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC(CC)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Oc1ccc(Br)cc1.CC[C@@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1
InChIInChI=1S/4C23H32N3O8P.C22H30BrN4O8P.C22H30N3O8P.CH4/c2*1-5-9-17(3)32-22(27)18(4)25-35(29,34-19-10-7-6-8-11-19)31-15-21-30-14-20(33-21)26-13-12-16(2)24-23(26)28;2*1-5-18(6-2)32-22(27)17(4)25-35(29,34-19-10-8-7-9-11-19)31-15-21-30-14-20(33-21)26-13-12-16(3)24-23(26)28;1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29;1-5-16(3)31-21(26)17(4)24-34(28,33-18-9-7-6-8-10-18)30-14-20-29-13-19(32-20)25-12-11-15(2)23-22(25)27;/h2*6-8,10-13,17-18,20-21H,5,9,14-15H2,1-4H3,(H,25,29);2*7-13,17-18,20-21H,5-6,14-15H2,1-4H3,(H,25,29);6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29);6-12,16-17,19-20H,5,13-14H2,1-4H3,(H,24,28);1H4/t17-,18-,20-,21-,35+;17-,18-,20-,21-,35-;17-,20-,21-,35+;17-,20-,21-,35-;14-,15-,19-,20-,36-;16-,17+,19+,20+,34-;/m000001./s1
InChIKeyUVIRKYWINQBZOT-VNAVJWIHSA-N
XLogP20.30
TPSA789.28 Ų
H-Bond Donors7
H-Bond Acceptors61
Rotatable Bonds71
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003138.88
LogP ≤ 520.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161203926) is [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C.CCC(CC)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC(CC)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.CCC[C@H](C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Oc1ccc(Br)cc1.CC[C@@H](C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1OC[C@@H](n2ccc(C)nc2=O)O1)Oc1ccccc1.
What is the InChIKey of [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is UVIRKYWINQBZOT-VNAVJWIHSA-N. The full InChI is InChI=1S/4C23H32N3O8P.C22H30BrN4O8P.C22H30N3O8P.CH4/c2*1-5-9-17(3)32-22(27)18(4)25-35(29,34-19-10-7-6-8-11-19)31-15-21-30-14-20(33-21)26-13-12-16(2)24-23(26)28;2*1-5-18(6-2)32-22(27)17(4)25-35(29,34-19-10-8-7-9-11-19)31-15-21-30-14-20(33-21)26-13-12-16(3)24-23(26)28;1-4-5-14(2)33-21(28)15(3)26-36(30,35-17-8-6-16(23)7-9-17)32-13-20-31-12-19(34-20)27-11-10-18(24)25-22(27)29;1-5-16(3)31-21(26)17(4)24-34(28,33-18-9-7-6-8-10-18)30-14-20-29-13-19(32-20)25-12-11-15(2)23-22(25)27;/h2*6-8,10-13,17-18,20-21H,5,9,14-15H2,1-4H3,(H,25,29);2*7-13,17-18,20-21H,5-6,14-15H2,1-4H3,(H,25,29);6-11,14-15,19-20H,4-5,12-13H2,1-3H3,(H,26,30)(H2,24,25,29);6-12,16-17,19-20H,5,13-14H2,1-4H3,(H,24,28);1H4/t17-,18-,20-,21-,35+;17-,18-,20-,21-,35-;17-,20-,21-,35+;17-,20-,21-,35-;14-,15-,19-,20-,36-;16-,17+,19+,20+,34-;/m000001./s1.
What are the key properties of [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
[(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 3138.88 g/mol, XLogP of 20.30, 71 rotatable bonds, 7 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161203926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).