sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide

C36H59F2N10NaO9Si2 — CID 160657656

IUPACsodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
SMILESC.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.[Na+].[OH-]
InChIInChI=1S/C18H28FN5O4Si.C17H26FN5O4Si.CH4.Na.H2O/c1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-28(2,3)7-6-27-9-23-16-12(13(22-23)17(25)26)15(19-8-20-16)21-11-5-4-10(18)14(11)24;;;/h9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,14,24H,4-7,9H2,1-3H3,(H,25,26)(H,19,20,21);1H4;;1H2/q;;;+1;/p-1/t11-,12?,15+;10-,11?,14+;;;/m00.../s1
InChIKeyRLGJESKQHZOPPR-UVWXEXRFSA-M
MW893.09 g/mol
LogP1.77
Rot. Bonds16

About sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide

sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide (PubChem CID 160657656) has the molecular formula C36H59F2N10NaO9Si2 and a molecular weight of 893.09 g/mol. Its IUPAC name is sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
PubChem CID160657656
Molecular FormulaC36H59F2N10NaO9Si2
Molecular Weight893.09 g/mol
Exact Mass892.39
IUPAC Namesodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
SMILESC.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.[Na+].[OH-]
InChIInChI=1S/C18H28FN5O4Si.C17H26FN5O4Si.CH4.Na.H2O/c1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-28(2,3)7-6-27-9-23-16-12(13(22-23)17(25)26)15(19-8-20-16)21-11-5-4-10(18)14(11)24;;;/h9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,14,24H,4-7,9H2,1-3H3,(H,25,26)(H,19,20,21);1H4;;1H2/q;;;+1;/p-1/t11-,12?,15+;10-,11?,14+;;;/m00.../s1
InChIKeyRLGJESKQHZOPPR-UVWXEXRFSA-M
XLogP1.77
TPSA263.78 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide with MolForge

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Related Compounds

methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-methylpyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 138701464
4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776913
methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 140776929
methyl 4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 154520513
4-[[(1R,2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 154520514
4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776895
4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140776923
methyl 4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 140776930
4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 141518382
methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1S,5S)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-5-fluorocyclopentan-1-ol
CID 157708139
sodium;4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 157796297
sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide
CID 158324914

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
The IUPAC name of sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide (CID 160657656) is sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
The canonical SMILES for sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide is C.COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3CC[C@H](F)[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(C(=O)O)c2c(NC3CC[C@H](F)[C@H]3O)ncnc21.[Na+].[OH-].
What is the InChIKey of sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
The InChIKey is RLGJESKQHZOPPR-UVWXEXRFSA-M. The full InChI is InChI=1S/C18H28FN5O4Si.C17H26FN5O4Si.CH4.Na.H2O/c1-27-18(26)14-13-16(22-12-6-5-11(19)15(12)25)20-9-21-17(13)24(23-14)10-28-7-8-29(2,3)4;1-28(2,3)7-6-27-9-23-16-12(13(22-23)17(25)26)15(19-8-20-16)21-11-5-4-10(18)14(11)24;;;/h9,11-12,15,25H,5-8,10H2,1-4H3,(H,20,21,22);8,10-11,14,24H,4-7,9H2,1-3H3,(H,25,26)(H,19,20,21);1H4;;1H2/q;;;+1;/p-1/t11-,12?,15+;10-,11?,14+;;;/m00.../s1.
What are the key properties of sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide?
sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide has a molecular weight of 893.09 g/mol, XLogP of 1.77, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylic acid;methane;methyl 4-[[(2S,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;hydroxide is sourced from PubChem (CID 160657656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).