About [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 159227995) has the molecular formula C99H127Cl7N23O31P
and a molecular weight of 2414.38 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate.
Frequently Asked Questions
What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate (CID 159227995) is [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(N3CC4(CCCCC4)C3)nc(Cl)nc21.CCOP(=O)(COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCCC5)C4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OCC.Clc1nc(Cl)c2cn[nH]c2n1.OC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCCC5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is KSNNSRJATKFGKB-TXJQXPJVSA-N. The full InChI is InChI=1S/C26H39ClN5O7P.C21H28ClN5O4.C18H24ClN5O4.C16H16Cl2N4O7.C13H18O9.C5H2Cl2N4/c1-5-35-40(33,36-6-2)16-34-13-18-19-20(39-25(3,4)38-19)23(37-18)32-22-17(12-28-32)21(29-24(27)30-22)31-14-26(15-31)10-8-7-9-11-26;1-20(2)30-14-13(9-28)29-18(15(14)31-20)27-17-12(8-23-27)16(24-19(22)25-17)26-10-21(11-26)6-4-3-5-7-21;19-17-21-14(23-8-18(9-23)4-2-1-3-5-18)10-6-20-24(15(10)22-17)16-13(27)12(26)11(7-25)28-16;1-6(23)26-5-10-11(27-7(2)24)12(28-8(3)25)15(29-10)22-14-9(4-19-22)13(17)20-16(18)21-14;1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17;6-3-2-1-8-11-4(2)10-5(7)9-3/h12,18-20,23H,5-11,13-16H2,1-4H3;8,13-15,18,28H,3-7,9-11H2,1-2H3;6,11-13,16,25-27H,1-5,7-9H2;4,10-12,15H,5H2,1-3H3;10-13H,5H2,1-4H3;1H,(H,8,9,10,11)/t18-,19-,20-,23-;13-,14-,15-,18-;11-,12-,13-,16-;10-,11-,12-,15-;10-,11-,12-,13-;/m11111./s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate?
[(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 2414.38 g/mol, XLogP of 11.25, 26 rotatable bonds, 5 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidine;(2R,3R,4S,5R)-2-[4-(2-azaspiro[3.5]nonan-2-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 159227995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).