3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane

C66H106N25O53P13 — CID 157057674

IUPAC3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
SMILESC.CC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](c3cnn4c(N)ccnc34)[C@](C)(N)[C@@H]2O1.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@]1(C#N)c1cnc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnn2c(N)ccnc12
InChIInChI=1S/C15H22N5O5P.C13H19N6O12P3.C13H21N4O12P3.2C12H20N5O12P3.CH4/c1-8(2)24-26(21)22-7-10-13(25-26)15(3,17)12(23-10)9-6-19-20-11(16)4-5-18-14(9)20;1-12(16)10(20)8(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(12,6-14)9-4-17-11-7(15)2-3-18-19(9)11;1-13(15)11(18)10(6-26-31(22,23)29-32(24,25)28-30(19,20)21)27-12(13)9-3-2-8-7(14)4-5-16-17(8)9;1-12(14)9(18)7(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(12)6-4-16-17-8(13)2-3-15-11(6)17;1-12(14)9(18)8(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(12)7-4-15-11-6(13)2-3-16-17(7)11;/h4-6,8,10,12-13H,7,16-17H2,1-3H3;2-4,8,10,20H,5,15-16H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23);2-5,10-12,18H,6,14-15H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-4,7,9-10,18H,5,13-14H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-4,8-10,18H,5,13-14H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);1H4/t10-,12+,13-,15+,26-;8-,10-,12-,13+;10-,11-,12+,13-;7-,9-,10+,12-;8-,9-,10+,12-;/m11111./s1
InChIKeyAAYHSAKVMISGQK-ATLGQWAQSA-N
MW2500.36 g/mol
LogP-0.97
Rot. Bonds35

About 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane

3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane (PubChem CID 157057674) has the molecular formula C66H106N25O53P13 and a molecular weight of 2500.36 g/mol. Its IUPAC name is 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane.

Molecular Properties

Compound Name3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
PubChem CID157057674
Molecular FormulaC66H106N25O53P13
Molecular Weight2500.36 g/mol
Exact Mass2499.30
IUPAC Name3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
SMILESC.CC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](c3cnn4c(N)ccnc34)[C@](C)(N)[C@@H]2O1.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@]1(C#N)c1cnc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnn2c(N)ccnc12
InChIInChI=1S/C15H22N5O5P.C13H19N6O12P3.C13H21N4O12P3.2C12H20N5O12P3.CH4/c1-8(2)24-26(21)22-7-10-13(25-26)15(3,17)12(23-10)9-6-19-20-11(16)4-5-18-14(9)20;1-12(16)10(20)8(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(12,6-14)9-4-17-11-7(15)2-3-18-19(9)11;1-13(15)11(18)10(6-26-31(22,23)29-32(24,25)28-30(19,20)21)27-12(13)9-3-2-8-7(14)4-5-16-17(8)9;1-12(14)9(18)7(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(12)6-4-16-17-8(13)2-3-15-11(6)17;1-12(14)9(18)8(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(12)7-4-15-11-6(13)2-3-16-17(7)11;/h4-6,8,10,12-13H,7,16-17H2,1-3H3;2-4,8,10,20H,5,15-16H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23);2-5,10-12,18H,6,14-15H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-4,7,9-10,18H,5,13-14H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-4,8-10,18H,5,13-14H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);1H4/t10-,12+,13-,15+,26-;8-,10-,12-,13+;10-,11-,12+,13-;7-,9-,10+,12-;8-,9-,10+,12-;/m11111./s1
InChIKeyAAYHSAKVMISGQK-ATLGQWAQSA-N
XLogP-0.97
TPSA1233.16 Ų
H-Bond Donors30
H-Bond Acceptors62
Rotatable Bonds35
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002500.36
LogP ≤ 5-0.97
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

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

Analyze 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane 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

WO2022081973, Example 42
CID 166595722
[(1S)-1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]ethyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
CID 163793986
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-heptadecoxybutyl hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 4-tetradecoxybutyl hydrogen phosphate
CID 163907649
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
CID 163907652
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[[(2R)-2-[[4-[18-[(2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propoxy]octadecan-4-yl]phenyl]methoxy]-3-octadecoxypropoxy]-hydroxyphosphoryl]oxymethyl]-5-cyano-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 167002220
[(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
CID 167021668
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
CID 169019054
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
CID 170090844
[(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate
CID 174043637
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
CID 177254827
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
CID 177254837
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate
CID 177254840

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane?
The IUPAC name of 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane (CID 157057674) is 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane.
What is the SMILES notation for 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane?
The canonical SMILES for 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane is C.CC(C)O[P@@]1(=O)OC[C@H]2O[C@@H](c3cnn4c(N)ccnc34)[C@](C)(N)[C@@H]2O1.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@]1(C#N)c1cnc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnc2c(N)ccnn12.C[C@@]1(N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1cnn2c(N)ccnc12.
What is the InChIKey of 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane?
The InChIKey is AAYHSAKVMISGQK-ATLGQWAQSA-N. The full InChI is InChI=1S/C15H22N5O5P.C13H19N6O12P3.C13H21N4O12P3.2C12H20N5O12P3.CH4/c1-8(2)24-26(21)22-7-10-13(25-26)15(3,17)12(23-10)9-6-19-20-11(16)4-5-18-14(9)20;1-12(16)10(20)8(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(12,6-14)9-4-17-11-7(15)2-3-18-19(9)11;1-13(15)11(18)10(6-26-31(22,23)29-32(24,25)28-30(19,20)21)27-12(13)9-3-2-8-7(14)4-5-16-17(8)9;1-12(14)9(18)7(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(12)6-4-16-17-8(13)2-3-15-11(6)17;1-12(14)9(18)8(5-26-31(22,23)29-32(24,25)28-30(19,20)21)27-10(12)7-4-15-11-6(13)2-3-16-17(7)11;/h4-6,8,10,12-13H,7,16-17H2,1-3H3;2-4,8,10,20H,5,15-16H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23);2-5,10-12,18H,6,14-15H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-4,7,9-10,18H,5,13-14H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);2-4,8-10,18H,5,13-14H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);1H4/t10-,12+,13-,15+,26-;8-,10-,12-,13+;10-,11-,12+,13-;7-,9-,10+,12-;8-,9-,10+,12-;/m11111./s1.
What are the key properties of 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane?
3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane has a molecular weight of 2500.36 g/mol, XLogP of -0.97, 35 rotatable bonds, 30 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4aR,6S,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5S)-4-amino-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane is sourced from PubChem (CID 157057674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).