1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide

C16H20N8O4 — CID 59341765

IUPAC1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](C)[C@H]4O)c3n2)c1
InChIInChI=1S/C16H20N8O4/c1-7-9(5-25)28-15(11(7)26)23-6-19-10-12(17)21-16(22-13(10)23)24-4-8(3-20-24)14(27)18-2/h3-4,6-7,9,11,15,25-26H,5H2,1-2H3,(H,18,27)(H2,17,21,22)/t7-,9-,11-,15-/m1/s1
InChIKeyXKQJKCKRNVMJEX-FGFNIIOQSA-N
MW388.39 g/mol
LogP-1.16
Rot. Bonds4

About 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide

1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide (PubChem CID 59341765) has the molecular formula C16H20N8O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
PubChem CID59341765
Molecular FormulaC16H20N8O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](C)[C@H]4O)c3n2)c1
InChIInChI=1S/C16H20N8O4/c1-7-9(5-25)28-15(11(7)26)23-6-19-10-12(17)21-16(22-13(10)23)24-4-8(3-20-24)14(27)18-2/h3-4,6-7,9,11,15,25-26H,5H2,1-2H3,(H,18,27)(H2,17,21,22)/t7-,9-,11-,15-/m1/s1
InChIKeyXKQJKCKRNVMJEX-FGFNIIOQSA-N
XLogP-1.16
TPSA166.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;methanesulfonic acid
CID 71503179
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-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate;ethyl 2-formyl-3-oxopropanoate;methane
CID 158718031
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
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
[(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-[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
1-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]cyclopentane-1-carboxamide
CID 77497764
2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide
CID 77156911

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 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) is 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide is CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](C)[C@H]4O)c3n2)c1.
What is the InChIKey of 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide?
The InChIKey is XKQJKCKRNVMJEX-FGFNIIOQSA-N. The full InChI is InChI=1S/C16H20N8O4/c1-7-9(5-25)28-15(11(7)26)23-6-19-10-12(17)21-16(22-13(10)23)24-4-8(3-20-24)14(27)18-2/h3-4,6-7,9,11,15,25-26H,5H2,1-2H3,(H,18,27)(H2,17,21,22)/t7-,9-,11-,15-/m1/s1.
What are the key properties of 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide?
1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide has a molecular weight of 388.39 g/mol, XLogP of -1.16, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 59341765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).