cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C164H190N30O48P6 — CID 158117090

IUPACcyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(C)C.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC1
InChIInChI=1S/C31H34N5O8P.C30H32N5O8P.C26H30N5O8P.2C26H32N5O8P.C25H30N5O8P/c1-20(2)42-30(39)24(17-21-9-5-3-6-10-21)35-45(40,44-22-11-7-4-8-12-22)41-18-26-28(37)29(38)31(19-32,43-26)27-14-13-25-23(33)15-16-34-36(25)27;1-2-40-29(38)23(17-20-9-5-3-6-10-20)34-44(39,43-21-11-7-4-8-12-21)41-18-25-27(36)28(37)30(19-31,42-25)26-14-13-24-22(32)15-16-33-35(24)26;1-16(25(34)37-17-8-5-9-17)30-40(35,39-18-6-3-2-4-7-18)36-14-21-23(32)24(33)26(15-27,38-21)22-11-10-20-19(28)12-13-29-31(20)22;1-16(2)37-24(34)25(3,4)30-40(35,39-17-8-6-5-7-9-17)36-14-20-22(32)23(33)26(15-27,38-20)21-11-10-19-18(28)12-13-29-31(19)21;1-4-36-25(34)22(16(2)3)30-40(35,39-17-8-6-5-7-9-17)37-14-20-23(32)24(33)26(15-27,38-20)21-11-10-19-18(28)12-13-29-31(19)21;1-4-35-23(33)24(2,3)29-39(34,38-16-8-6-5-7-9-16)36-14-19-21(31)22(32)25(15-26,37-19)20-11-10-18-17(27)12-13-28-30(18)20/h3-16,20,24,26,28-29,37-38H,17-18,33H2,1-2H3,(H,35,40);3-16,23,25,27-28,36-37H,2,17-18,32H2,1H3,(H,34,39);2-4,6-7,10-13,16-17,21,23-24,32-33H,5,8-9,14,28H2,1H3,(H,30,35);5-13,16,20,22-23,32-33H,14,28H2,1-4H3,(H,30,35);5-13,16,20,22-24,32-33H,4,14,28H2,1-3H3,(H,30,35);5-13,19,21-22,31-32H,4,14,27H2,1-3H3,(H,29,34)/t24-,26+,28+,29+,31-,45?;23-,25+,27+,28+,30-,44?;16-,21+,23+,24+,26-,40?;20-,22-,23-,26+,40?;20-,22+,23-,24-,26+,40?;19-,21-,22-,25+,39?/m000111/s1
InChIKeyFRDKMKXDRVYLIA-RKSGMZHNSA-N
MW3535.33 g/mol
LogP14.18
Rot. Bonds65

About cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 158117090) has the molecular formula C164H190N30O48P6 and a molecular weight of 3535.33 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID158117090
Molecular FormulaC164H190N30O48P6
Molecular Weight3535.33 g/mol
Exact Mass3533.18
IUPAC Namecyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(C)C.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC1
InChIInChI=1S/C31H34N5O8P.C30H32N5O8P.C26H30N5O8P.2C26H32N5O8P.C25H30N5O8P/c1-20(2)42-30(39)24(17-21-9-5-3-6-10-21)35-45(40,44-22-11-7-4-8-12-22)41-18-26-28(37)29(38)31(19-32,43-26)27-14-13-25-23(33)15-16-34-36(25)27;1-2-40-29(38)23(17-20-9-5-3-6-10-20)34-44(39,43-21-11-7-4-8-12-21)41-18-25-27(36)28(37)30(19-31,42-25)26-14-13-24-22(32)15-16-33-35(24)26;1-16(25(34)37-17-8-5-9-17)30-40(35,39-18-6-3-2-4-7-18)36-14-21-23(32)24(33)26(15-27,38-21)22-11-10-20-19(28)12-13-29-31(20)22;1-16(2)37-24(34)25(3,4)30-40(35,39-17-8-6-5-7-9-17)36-14-20-22(32)23(33)26(15-27,38-20)21-11-10-19-18(28)12-13-29-31(19)21;1-4-36-25(34)22(16(2)3)30-40(35,39-17-8-6-5-7-9-17)37-14-20-23(32)24(33)26(15-27,38-20)21-11-10-19-18(28)12-13-29-31(19)21;1-4-35-23(33)24(2,3)29-39(34,38-16-8-6-5-7-9-16)36-14-19-21(31)22(32)25(15-26,37-19)20-11-10-18-17(27)12-13-28-30(18)20/h3-16,20,24,26,28-29,37-38H,17-18,33H2,1-2H3,(H,35,40);3-16,23,25,27-28,36-37H,2,17-18,32H2,1H3,(H,34,39);2-4,6-7,10-13,16-17,21,23-24,32-33H,5,8-9,14,28H2,1H3,(H,30,35);5-13,16,20,22-23,32-33H,14,28H2,1-4H3,(H,30,35);5-13,16,20,22-24,32-33H,4,14,28H2,1-3H3,(H,30,35);5-13,19,21-22,31-32H,4,14,27H2,1-3H3,(H,29,34)/t24-,26+,28+,29+,31-,45?;23-,25+,27+,28+,30-,44?;16-,21+,23+,24+,26-,40?;20-,22-,23-,26+,40?;20-,22+,23-,24-,26+,40?;19-,21-,22-,25+,39?/m000111/s1
InChIKeyFRDKMKXDRVYLIA-RKSGMZHNSA-N
XLogP14.18
TPSA1143.96 Ų
H-Bond Donors24
H-Bond Acceptors72
Rotatable Bonds65
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003535.33
LogP ≤ 514.18
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1072

Analyze cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 121309979
ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58069380
cyclopentyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121304233
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58069379
ethyl (2S)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 158201774
cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
CID 163554930
2,2-dimethylpropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134443512
oxan-4-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166913938
(2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 121304095
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121304016
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(4-tert-butylphenoxy)-[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]phosphoryl]oxymethyl]-2-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 167342653
[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl 2-propylpentanoate
CID 169313021

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 158117090) is cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is CC(C)OC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(C)C.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is FRDKMKXDRVYLIA-RKSGMZHNSA-N. The full InChI is InChI=1S/C31H34N5O8P.C30H32N5O8P.C26H30N5O8P.2C26H32N5O8P.C25H30N5O8P/c1-20(2)42-30(39)24(17-21-9-5-3-6-10-21)35-45(40,44-22-11-7-4-8-12-22)41-18-26-28(37)29(38)31(19-32,43-26)27-14-13-25-23(33)15-16-34-36(25)27;1-2-40-29(38)23(17-20-9-5-3-6-10-20)34-44(39,43-21-11-7-4-8-12-21)41-18-25-27(36)28(37)30(19-31,42-25)26-14-13-24-22(32)15-16-33-35(24)26;1-16(25(34)37-17-8-5-9-17)30-40(35,39-18-6-3-2-4-7-18)36-14-21-23(32)24(33)26(15-27,38-21)22-11-10-20-19(28)12-13-29-31(20)22;1-16(2)37-24(34)25(3,4)30-40(35,39-17-8-6-5-7-9-17)36-14-20-22(32)23(33)26(15-27,38-20)21-11-10-19-18(28)12-13-29-31(19)21;1-4-36-25(34)22(16(2)3)30-40(35,39-17-8-6-5-7-9-17)37-14-20-23(32)24(33)26(15-27,38-20)21-11-10-19-18(28)12-13-29-31(19)21;1-4-35-23(33)24(2,3)29-39(34,38-16-8-6-5-7-9-16)36-14-19-21(31)22(32)25(15-26,37-19)20-11-10-18-17(27)12-13-28-30(18)20/h3-16,20,24,26,28-29,37-38H,17-18,33H2,1-2H3,(H,35,40);3-16,23,25,27-28,36-37H,2,17-18,32H2,1H3,(H,34,39);2-4,6-7,10-13,16-17,21,23-24,32-33H,5,8-9,14,28H2,1H3,(H,30,35);5-13,16,20,22-23,32-33H,14,28H2,1-4H3,(H,30,35);5-13,16,20,22-24,32-33H,4,14,28H2,1-3H3,(H,30,35);5-13,19,21-22,31-32H,4,14,27H2,1-3H3,(H,29,34)/t24-,26+,28+,29+,31-,45?;23-,25+,27+,28+,30-,44?;16-,21+,23+,24+,26-,40?;20-,22-,23-,26+,40?;20-,22+,23-,24-,26+,40?;19-,21-,22-,25+,39?/m000111/s1.
What are the key properties of cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 3535.33 g/mol, XLogP of 14.18, 65 rotatable bonds, 24 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;ethyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;propan-2-yl 2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 158117090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).