[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)

C159H204N25O45P5 — CID 157319913

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)
SMILESCC(C)C(=O)O[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O.CC(C)C(=O)O[C@@H]1[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O.CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/2C33H44N5O9P.2C32H40N5O9P.C29H36N5O9P/c2*1-7-23(8-2)18-43-31(40)22(5)37-48(42,47-24-12-10-9-11-13-24)44-19-27-29(45-30(39)21(3)4)32(6,41)33(20-34,46-27)28-15-14-26-25(35)16-17-36-38(26)28;2*1-20(2)29(38)44-28-26(45-32(19-33,31(28,4)40)27-15-14-25-24(34)16-17-35-37(25)27)18-42-47(41,46-23-12-6-5-7-13-23)36-21(3)30(39)43-22-10-8-9-11-22;1-6-39-27(36)19(4)33-44(38,43-20-10-8-7-9-11-20)40-16-23-25(41-26(35)18(2)3)28(5,37)29(17-30,42-23)24-13-12-22-21(31)14-15-32-34(22)24/h2*9-17,21-23,27,29,41H,7-8,18-19,35H2,1-6H3,(H,37,42);2*5-7,12-17,20-22,26,28,40H,8-11,18,34H2,1-4H3,(H,36,41);7-15,18-19,23,25,37H,6,16,31H2,1-5H3,(H,33,38)/t2*22-,27+,29+,32+,33-,48?;21-,26+,28+,31+,32-,47?;21-,26+,28+,31+,32-,47-;19-,23+,25+,28+,29-,44-/m00000/s1
InChIKeyBEAPWFRBCUORIH-OSYAWDPQSA-N
MW3340.38 g/mol
LogP20.17
Rot. Bonds66

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate) (PubChem CID 157319913) has the molecular formula C159H204N25O45P5 and a molecular weight of 3340.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate).

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)
PubChem CID157319913
Molecular FormulaC159H204N25O45P5
Molecular Weight3340.38 g/mol
Exact Mass3338.31
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)
SMILESCC(C)C(=O)O[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O.CC(C)C(=O)O[C@@H]1[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O.CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1
InChIInChI=1S/2C33H44N5O9P.2C32H40N5O9P.C29H36N5O9P/c2*1-7-23(8-2)18-43-31(40)22(5)37-48(42,47-24-12-10-9-11-13-24)44-19-27-29(45-30(39)21(3)4)32(6,41)33(20-34,46-27)28-15-14-26-25(35)16-17-36-38(26)28;2*1-20(2)29(38)44-28-26(45-32(19-33,31(28,4)40)27-15-14-25-24(34)16-17-35-37(25)27)18-42-47(41,46-23-12-6-5-7-13-23)36-21(3)30(39)43-22-10-8-9-11-22;1-6-39-27(36)19(4)33-44(38,43-20-10-8-7-9-11-20)40-16-23-25(41-26(35)18(2)3)28(5,37)29(17-30,42-23)24-13-12-22-21(31)14-15-32-34(22)24/h2*9-17,21-23,27,29,41H,7-8,18-19,35H2,1-6H3,(H,37,42);2*5-7,12-17,20-22,26,28,40H,8-11,18,34H2,1-4H3,(H,36,41);7-15,18-19,23,25,37H,6,16,31H2,1-5H3,(H,33,38)/t2*22-,27+,29+,32+,33-,48?;21-,26+,28+,31+,32-,47?;21-,26+,28+,31+,32-,47-;19-,23+,25+,28+,29-,44-/m00000/s1
InChIKeyBEAPWFRBCUORIH-OSYAWDPQSA-N
XLogP20.17
TPSA983.65 Ų
H-Bond Donors15
H-Bond Acceptors65
Rotatable Bonds66
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003340.38
LogP ≤ 520.17
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1065

Analyze [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate) with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059532
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate
CID 163752903
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059493
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58059496
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059503
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[(2-ethoxy-2-oxoethyl)amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059504
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059515
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059516
methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58059517
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059525
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059527
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-4-hydroxy-2-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059528

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate) (CID 157319913) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate).
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate) is CC(C)C(=O)O[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O.CC(C)C(=O)O[C@@H]1[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O.CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)?
The InChIKey is BEAPWFRBCUORIH-OSYAWDPQSA-N. The full InChI is InChI=1S/2C33H44N5O9P.2C32H40N5O9P.C29H36N5O9P/c2*1-7-23(8-2)18-43-31(40)22(5)37-48(42,47-24-12-10-9-11-13-24)44-19-27-29(45-30(39)21(3)4)32(6,41)33(20-34,46-27)28-15-14-26-25(35)16-17-36-38(26)28;2*1-20(2)29(38)44-28-26(45-32(19-33,31(28,4)40)27-15-14-25-24(34)16-17-35-37(25)27)18-42-47(41,46-23-12-6-5-7-13-23)36-21(3)30(39)43-22-10-8-9-11-22;1-6-39-27(36)19(4)33-44(38,43-20-10-8-7-9-11-20)40-16-23-25(41-26(35)18(2)3)28(5,37)29(17-30,42-23)24-13-12-22-21(31)14-15-32-34(22)24/h2*9-17,21-23,27,29,41H,7-8,18-19,35H2,1-6H3,(H,37,42);2*5-7,12-17,20-22,26,28,40H,8-11,18,34H2,1-4H3,(H,36,41);7-15,18-19,23,25,37H,6,16,31H2,1-5H3,(H,33,38)/t2*22-,27+,29+,32+,33-,48?;21-,26+,28+,31+,32-,47?;21-,26+,28+,31+,32-,47-;19-,23+,25+,28+,29-,44-/m00000/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate)?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate) has a molecular weight of 3340.38 g/mol, XLogP of 20.17, 66 rotatable bonds, 15 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate;bis([(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate) is sourced from PubChem (CID 157319913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).