1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide

C22H30N8O5 — CID 122629510

IUPAC1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)(C)C)[C@@H]5OC(C)(C)OC54)c3n2)c1
InChIInChI=1S/C22H30N8O5/c1-21(2,3)32-9-12-14-15(35-22(4,5)34-14)19(33-12)29-10-25-13-16(23)27-20(28-17(13)29)30-8-11(7-26-30)18(31)24-6/h7-8,10,12,14-15,19H,9H2,1-6H3,(H,24,31)(H2,23,27,28)/t12-,14+,15?,19-/m1/s1
InChIKeyIFXKGIJSXTUOSW-SJAHPIGISA-N
MW486.53 g/mol
LogP1.19
Rot. Bonds5

About 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide

1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide (PubChem CID 122629510) has the molecular formula C22H30N8O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
PubChem CID122629510
Molecular FormulaC22H30N8O5
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)(C)C)[C@@H]5OC(C)(C)OC54)c3n2)c1
InChIInChI=1S/C22H30N8O5/c1-21(2,3)32-9-12-14-15(35-22(4,5)34-14)19(33-12)29-10-25-13-16(23)27-20(28-17(13)29)30-8-11(7-26-30)18(31)24-6/h7-8,10,12,14-15,19H,9H2,1-6H3,(H,24,31)(H2,23,27,28)/t12-,14+,15?,19-/m1/s1
InChIKeyIFXKGIJSXTUOSW-SJAHPIGISA-N
XLogP1.19
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
CID 161241664
1-[6-amino-9-[(3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
CID 59408597
1-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;hydrate
CID 171714162
1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
CID 59341765
1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid
CID 71503163
1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
CID 122629512
1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;methanesulfonic acid
CID 71503179
[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;deuterio(fluoro)methane
CID 158502351
1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
CID 58308013
1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-[(4-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 59108295
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-iodopurin-6-amine
CID 10794610
1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;1-[1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]ethanone;(3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 2-formyl-3-oxopropanoate;methane
CID 158899167

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide (CID 122629510) is 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide is CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](COC(C)(C)C)[C@@H]5OC(C)(C)OC54)c3n2)c1.
What is the InChIKey of 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
The InChIKey is IFXKGIJSXTUOSW-SJAHPIGISA-N. The full InChI is InChI=1S/C22H30N8O5/c1-21(2,3)32-9-12-14-15(35-22(4,5)34-14)19(33-12)29-10-25-13-16(23)27-20(28-17(13)29)30-8-11(7-26-30)18(31)24-6/h7-8,10,12,14-15,19H,9H2,1-6H3,(H,24,31)(H2,23,27,28)/t12-,14+,15?,19-/m1/s1.
What are the key properties of 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 122629510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).