[(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate

C25H33N7O6 — CID 70155773

IUPAC[(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate
SMILESCC(=O)OC1C(c2cc(C(C)(C)C)no2)O[C@@H](n2cnc3c(NC4CCNCC4)ncnc32)[C@@H]1OC(C)=O
InChIInChI=1S/C25H33N7O6/c1-13(33)35-20-19(16-10-17(31-38-16)25(3,4)5)37-24(21(20)36-14(2)34)32-12-29-18-22(27-11-28-23(18)32)30-15-6-8-26-9-7-15/h10-12,15,19-21,24,26H,6-9H2,1-5H3,(H,27,28,30)/t19?,20?,21-,24-/m1/s1
InChIKeyFPPUZIAPSADHGL-XLYGXDRMSA-N
MW527.58 g/mol
LogP2.41
Rot. Bonds6

About [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate

[(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate (PubChem CID 70155773) has the molecular formula C25H33N7O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate
PubChem CID70155773
Molecular FormulaC25H33N7O6
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC Name[(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate
SMILESCC(=O)OC1C(c2cc(C(C)(C)C)no2)O[C@@H](n2cnc3c(NC4CCNCC4)ncnc32)[C@@H]1OC(C)=O
InChIInChI=1S/C25H33N7O6/c1-13(33)35-20-19(16-10-17(31-38-16)25(3,4)5)37-24(21(20)36-14(2)34)32-12-29-18-22(27-11-28-23(18)32)30-15-6-8-26-9-7-15/h10-12,15,19-21,24,26H,6-9H2,1-5H3,(H,27,28,30)/t19?,20?,21-,24-/m1/s1
InChIKeyFPPUZIAPSADHGL-XLYGXDRMSA-N
XLogP2.41
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[5-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]-1,2-oxazol-3-yl]methyl acetate
CID 18336824
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-[2-[[9-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]purin-6-yl]amino]ethylamino]purin-9-yl]oxane-2-carboxylate
CID 132917078
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
[(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 91176538
[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
CID 11039472
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate (CID 70155773) is [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate is CC(=O)OC1C(c2cc(C(C)(C)C)no2)O[C@@H](n2cnc3c(NC4CCNCC4)ncnc32)[C@@H]1OC(C)=O.
What is the InChIKey of [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is FPPUZIAPSADHGL-XLYGXDRMSA-N. The full InChI is InChI=1S/C25H33N7O6/c1-13(33)35-20-19(16-10-17(31-38-16)25(3,4)5)37-24(21(20)36-14(2)34)32-12-29-18-22(27-11-28-23(18)32)30-15-6-8-26-9-7-15/h10-12,15,19-21,24,26H,6-9H2,1-5H3,(H,27,28,30)/t19?,20?,21-,24-/m1/s1.
What are the key properties of [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate?
[(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 527.58 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-acetyloxy-2-(3-tert-butyl-1,2-oxazol-5-yl)-5-[6-(piperidin-4-ylamino)purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 70155773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).