9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride

C107H179Cl4N27O27P2Si5 — CID 160918740

IUPAC9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride
SMILESC.CC(C)(C)[Si](C)(C)O[C@@]1(C)C(O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.CC(C)(C)[Si](C)(C)O[C@@]1(C)C(O)[C@@H](COP(=O)(Cl)Cl)O[C@H]1n1cnc2c(N)ncnc21.CC(C)(C)[Si](C)(C)O[C@@]1(C)C2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.CC(C)OC(=O)C(C)N.CC(C)OC(=O)C(C)NP(=O)(Cl)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](C)(O[Si](C)(C)C(C)(C)C)C1O.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.Cl
InChIInChI=1S/C25H45N5O4Si2.C23H40ClN6O7PSi.C18H19N5O5.C17H28Cl2N5O5PSi.C17H29N5O4Si.C6H13NO2.CH4.ClH/c1-22(2,3)35(11,12)34-25(10)18-16(13-31-36(33-18,23(4,5)6)24(7,8)9)32-21(25)30-15-29-17-19(26)27-14-28-20(17)30;1-13(2)35-20(32)14(3)29-38(24,33)34-10-15-17(31)23(7,37-39(8,9)22(4,5)6)21(36-15)30-12-28-16-18(25)26-11-27-19(16)30;1-18(27)13(25)11(7-24)28-17(18)23-9-21-12-14(19-8-20-15(12)23)22-16(26)10-5-3-2-4-6-10;1-16(2,3)31(5,6)29-17(4)12(25)10(7-27-30(18,19)26)28-15(17)24-9-23-11-13(20)21-8-22-14(11)24;1-16(2,3)27(5,6)26-17(4)12(24)10(7-23)25-15(17)22-9-21-11-13(18)19-8-20-14(11)22;1-4(2)9-6(8)5(3)7;;/h14-16,18,21H,13H2,1-12H3,(H2,26,27,28);11-15,17,21,31H,10H2,1-9H3,(H,29,33)(H2,25,26,27);2-6,8-9,11,13,17,24-25,27H,7H2,1H3,(H,19,20,22,26);8-10,12,15,25H,7H2,1-6H3,(H2,20,21,22);8-10,12,15,23-24H,7H2,1-6H3,(H2,18,19,20);4-5H,7H2,1-3H3;1H4;1H/t16-,18?,21-,25+;14?,15-,17?,21-,23+,38?;11-,13?,17-,18+;2*10-,12?,15-,17+;;;/m11111.../s1
InChIKeySVUNHYDKTJCOCN-HZXQDMNDSA-N
MW2619.96 g/mol
LogP16.20
Rot. Bonds29

About 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride

9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride (PubChem CID 160918740) has the molecular formula C107H179Cl4N27O27P2Si5 and a molecular weight of 2619.96 g/mol. Its IUPAC name is 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Name9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride
PubChem CID160918740
Molecular FormulaC107H179Cl4N27O27P2Si5
Molecular Weight2619.96 g/mol
Exact Mass2616.05
IUPAC Name9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride
SMILESC.CC(C)(C)[Si](C)(C)O[C@@]1(C)C(O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.CC(C)(C)[Si](C)(C)O[C@@]1(C)C(O)[C@@H](COP(=O)(Cl)Cl)O[C@H]1n1cnc2c(N)ncnc21.CC(C)(C)[Si](C)(C)O[C@@]1(C)C2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.CC(C)OC(=O)C(C)N.CC(C)OC(=O)C(C)NP(=O)(Cl)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](C)(O[Si](C)(C)C(C)(C)C)C1O.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.Cl
InChIInChI=1S/C25H45N5O4Si2.C23H40ClN6O7PSi.C18H19N5O5.C17H28Cl2N5O5PSi.C17H29N5O4Si.C6H13NO2.CH4.ClH/c1-22(2,3)35(11,12)34-25(10)18-16(13-31-36(33-18,23(4,5)6)24(7,8)9)32-21(25)30-15-29-17-19(26)27-14-28-20(17)30;1-13(2)35-20(32)14(3)29-38(24,33)34-10-15-17(31)23(7,37-39(8,9)22(4,5)6)21(36-15)30-12-28-16-18(25)26-11-27-19(16)30;1-18(27)13(25)11(7-24)28-17(18)23-9-21-12-14(19-8-20-15(12)23)22-16(26)10-5-3-2-4-6-10;1-16(2,3)31(5,6)29-17(4)12(25)10(7-27-30(18,19)26)28-15(17)24-9-23-11-13(20)21-8-22-14(11)24;1-16(2,3)27(5,6)26-17(4)12(24)10(7-23)25-15(17)22-9-21-11-13(18)19-8-20-14(11)22;1-4(2)9-6(8)5(3)7;;/h14-16,18,21H,13H2,1-12H3,(H2,26,27,28);11-15,17,21,31H,10H2,1-9H3,(H,29,33)(H2,25,26,27);2-6,8-9,11,13,17,24-25,27H,7H2,1H3,(H,19,20,22,26);8-10,12,15,25H,7H2,1-6H3,(H2,20,21,22);8-10,12,15,23-24H,7H2,1-6H3,(H2,18,19,20);4-5H,7H2,1-3H3;1H4;1H/t16-,18?,21-,25+;14?,15-,17?,21-,23+,38?;11-,13?,17-,18+;2*10-,12?,15-,17+;;;/m11111.../s1
InChIKeySVUNHYDKTJCOCN-HZXQDMNDSA-N
XLogP16.20
TPSA737.57 Ų
H-Bond Donors14
H-Bond Acceptors52
Rotatable Bonds29
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002619.96
LogP ≤ 516.20
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-[9-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-methyl-7-(oxan-2-yloxy)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide
CID 153293703
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90444951
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;benzoyl chloride;[(2R,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-hydroxy-4-methyloxolan-3-yl] benzoate;[(2R,3R,5S)-5-benzoyloxy-2-ethyl-4-hydroxyoxolan-3-yl] benzoate;[(2R,3S,5S)-5-benzoyloxy-2-ethyl-4-oxooxolan-3-yl] benzoate;[(2R,3S,4R,5S)-4,5-dibenzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;methane;methanol
CID 161033369
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156841743
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
propan-2-yl 2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 118125984
propan-2-yl (2R)-2-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 118125913
N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide
CID 161197603
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155513201
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 159539011
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride?
The IUPAC name of 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride (CID 160918740) is 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride.
What is the SMILES notation for 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride?
The canonical SMILES for 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride is C.CC(C)(C)[Si](C)(C)O[C@@]1(C)C(O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.CC(C)(C)[Si](C)(C)O[C@@]1(C)C(O)[C@@H](COP(=O)(Cl)Cl)O[C@H]1n1cnc2c(N)ncnc21.CC(C)(C)[Si](C)(C)O[C@@]1(C)C2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.CC(C)OC(=O)C(C)N.CC(C)OC(=O)C(C)NP(=O)(Cl)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@](C)(O[Si](C)(C)C(C)(C)C)C1O.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.Cl.
What is the InChIKey of 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride?
The InChIKey is SVUNHYDKTJCOCN-HZXQDMNDSA-N. The full InChI is InChI=1S/C25H45N5O4Si2.C23H40ClN6O7PSi.C18H19N5O5.C17H28Cl2N5O5PSi.C17H29N5O4Si.C6H13NO2.CH4.ClH/c1-22(2,3)35(11,12)34-25(10)18-16(13-31-36(33-18,23(4,5)6)24(7,8)9)32-21(25)30-15-29-17-19(26)27-14-28-20(17)30;1-13(2)35-20(32)14(3)29-38(24,33)34-10-15-17(31)23(7,37-39(8,9)22(4,5)6)21(36-15)30-12-28-16-18(25)26-11-27-19(16)30;1-18(27)13(25)11(7-24)28-17(18)23-9-21-12-14(19-8-20-15(12)23)22-16(26)10-5-3-2-4-6-10;1-16(2,3)31(5,6)29-17(4)12(25)10(7-27-30(18,19)26)28-15(17)24-9-23-11-13(20)21-8-22-14(11)24;1-16(2,3)27(5,6)26-17(4)12(24)10(7-23)25-15(17)22-9-21-11-13(18)19-8-20-14(11)22;1-4(2)9-6(8)5(3)7;;/h14-16,18,21H,13H2,1-12H3,(H2,26,27,28);11-15,17,21,31H,10H2,1-9H3,(H,29,33)(H2,25,26,27);2-6,8-9,11,13,17,24-25,27H,7H2,1H3,(H,19,20,22,26);8-10,12,15,25H,7H2,1-6H3,(H2,20,21,22);8-10,12,15,23-24H,7H2,1-6H3,(H2,18,19,20);4-5H,7H2,1-3H3;1H4;1H/t16-,18?,21-,25+;14?,15-,17?,21-,23+,38?;11-,13?,17-,18+;2*10-,12?,15-,17+;;;/m11111.../s1.
What are the key properties of 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride?
9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride has a molecular weight of 2619.96 g/mol, XLogP of 16.20, 29 rotatable bonds, 14 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride is sourced from PubChem (CID 160918740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).